7-N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(dimethylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(dimethylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(dimethylcarbamoyl)cyclohexyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(4-methylsulfonylphenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C185H187F9N48O33S — CID 160902140

IUPAC7-N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(dimethylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(dimethylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(dimethylcarbamoyl)cyclohexyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(4-methylsulfonylphenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCN(C)C(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc5c(c4)NC(=O)CO5)nc4c(F)cnn34)(CC1)CC2.CN(C)C(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc5oc(=O)n(C)c5c4)nc4c(F)cnn34)(CC1)CC2.CN(C)C(=O)C1CCC(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3c(F)cnn23)CC1.CS(=O)(=O)c1ccc(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3c(F)cnn23)cc1.Cn1c(=O)oc2ccc(CNC(=O)c3cc(C(=O)NCc4cccc(C(C)(F)F)n4)n4ncc(F)c4n3)cc21.O=C1COc2ccc(CNC(=O)c3cc(C(=O)NC[C@@H]4CN5CCC4CC5)n4ncc(F)c4n3)cc2N1.O=C1COc2ccc(CNC(=O)c3cc(C(=O)NC[C@H]4CN5CCC4CC5)n4ncc(F)c4n3)cc2N1
InChIInChI=1S/2C29H32FN7O5.C27H30FN7O5.C25H20F3N7O4.2C25H26FN7O4.C25H21FN6O6S/c1-35(2)26(40)29-9-6-28(7-10-29,8-11-29)16-32-25(39)21-13-19(34-23-18(30)15-33-37(21)23)24(38)31-14-17-4-5-22-20(12-17)36(3)27(41)42-22;1-36(2)27(41)29-8-5-28(6-9-29,7-10-29)16-32-26(40)21-12-20(35-24-18(30)14-33-37(21)24)25(39)31-13-17-3-4-22-19(11-17)34-23(38)15-42-22;1-34(2)27(39)17-6-3-15(4-7-17)11-30-26(38)21-10-20(33-24-18(28)13-31-35(21)24)25(37)29-12-16-5-8-22-19(9-16)32-23(36)14-40-22;1-25(27,28)20-5-3-4-14(32-20)11-30-23(37)18-9-16(33-21-15(26)12-31-35(18)21)22(36)29-10-13-6-7-19-17(8-13)34(2)24(38)39-19;2*26-17-11-29-33-20(25(36)28-10-16-12-32-5-3-15(16)4-6-32)8-19(31-23(17)33)24(35)27-9-14-1-2-21-18(7-14)30-22(34)13-37-21;1-39(36,37)16-5-2-14(3-6-16)10-28-25(35)20-9-19(31-23-17(26)12-29-32(20)23)24(34)27-11-15-4-7-21-18(8-15)30-22(33)13-38-21/h4-5,12-13,15H,6-11,14,16H2,1-3H3,(H,31,38)(H,32,39);3-4,11-12,14H,5-10,13,15-16H2,1-2H3,(H,31,39)(H,32,40)(H,34,38);5,8-10,13,15,17H,3-4,6-7,11-12,14H2,1-2H3,(H,29,37)(H,30,38)(H,32,36);3-9,12H,10-11H2,1-2H3,(H,29,36)(H,30,37);2*1-2,7-8,11,15-16H,3-6,9-10,12-13H2,(H,27,35)(H,28,36)(H,30,34);2-9,12H,10-11,13H2,1H3,(H,27,34)(H,28,35)(H,30,33)/t;;;;2*16-;/m....10./s1
InChIKeySPQLWVWQMCHEEM-IDEQHKFZSA-N
MW3813.88 g/mol
LogP12.99
Rot. Bonds47

About 7-N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(dimethylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(dimethylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(dimethylcarbamoyl)cyclohexyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(4-methylsulfonylphenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

7-N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(dimethylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(dimethylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(dimethylcarbamoyl)cyclohexyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(4-methylsulfonylphenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 160902140) has the molecular formula C185H187F9N48O33S and a molecular weight of 3813.88 g/mol. Its IUPAC name is 7-N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(dimethylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(dimethylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(dimethylcarbamoyl)cyclohexyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(4-methylsulfonylphenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name7-N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(dimethylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(dimethylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(dimethylcarbamoyl)cyclohexyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(4-methylsulfonylphenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID160902140
Molecular FormulaC185H187F9N48O33S
Molecular Weight3813.88 g/mol
Exact Mass3811.40
IUPAC Name7-N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(dimethylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(dimethylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(dimethylcarbamoyl)cyclohexyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(4-methylsulfonylphenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCN(C)C(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc5c(c4)NC(=O)CO5)nc4c(F)cnn34)(CC1)CC2.CN(C)C(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc5oc(=O)n(C)c5c4)nc4c(F)cnn34)(CC1)CC2.CN(C)C(=O)C1CCC(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3c(F)cnn23)CC1.CS(=O)(=O)c1ccc(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3c(F)cnn23)cc1.Cn1c(=O)oc2ccc(CNC(=O)c3cc(C(=O)NCc4cccc(C(C)(F)F)n4)n4ncc(F)c4n3)cc21.O=C1COc2ccc(CNC(=O)c3cc(C(=O)NC[C@@H]4CN5CCC4CC5)n4ncc(F)c4n3)cc2N1.O=C1COc2ccc(CNC(=O)c3cc(C(=O)NC[C@H]4CN5CCC4CC5)n4ncc(F)c4n3)cc2N1
InChIInChI=1S/2C29H32FN7O5.C27H30FN7O5.C25H20F3N7O4.2C25H26FN7O4.C25H21FN6O6S/c1-35(2)26(40)29-9-6-28(7-10-29,8-11-29)16-32-25(39)21-13-19(34-23-18(30)15-33-37(21)23)24(38)31-14-17-4-5-22-20(12-17)36(3)27(41)42-22;1-36(2)27(41)29-8-5-28(6-9-29,7-10-29)16-32-26(40)21-12-20(35-24-18(30)14-33-37(21)24)25(39)31-13-17-3-4-22-19(11-17)34-23(38)15-42-22;1-34(2)27(39)17-6-3-15(4-7-17)11-30-26(38)21-10-20(33-24-18(28)13-31-35(21)24)25(37)29-12-16-5-8-22-19(9-16)32-23(36)14-40-22;1-25(27,28)20-5-3-4-14(32-20)11-30-23(37)18-9-16(33-21-15(26)12-31-35(18)21)22(36)29-10-13-6-7-19-17(8-13)34(2)24(38)39-19;2*26-17-11-29-33-20(25(36)28-10-16-12-32-5-3-15(16)4-6-32)8-19(31-23(17)33)24(35)27-9-14-1-2-21-18(7-14)30-22(34)13-37-21;1-39(36,37)16-5-2-14(3-6-16)10-28-25(35)20-9-19(31-23-17(26)12-29-32(20)23)24(34)27-11-15-4-7-21-18(8-15)30-22(33)13-38-21/h4-5,12-13,15H,6-11,14,16H2,1-3H3,(H,31,38)(H,32,39);3-4,11-12,14H,5-10,13,15-16H2,1-2H3,(H,31,39)(H,32,40)(H,34,38);5,8-10,13,15,17H,3-4,6-7,11-12,14H2,1-2H3,(H,29,37)(H,30,38)(H,32,36);3-9,12H,10-11H2,1-2H3,(H,29,36)(H,30,37);2*1-2,7-8,11,15-16H,3-6,9-10,12-13H2,(H,27,35)(H,28,36)(H,30,34);2-9,12H,10-11,13H2,1H3,(H,27,34)(H,28,35)(H,30,33)/t;;;;2*16-;/m....10./s1
InChIKeySPQLWVWQMCHEEM-IDEQHKFZSA-N
XLogP12.99
TPSA995.10 Ų
H-Bond Donors19
H-Bond Acceptors59
Rotatable Bonds47
Heavy Atoms276
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003813.88
LogP ≤ 512.99
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1059

Analyze 7-N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(dimethylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(dimethylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(dimethylcarbamoyl)cyclohexyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(4-methylsulfonylphenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(dimethylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(dimethylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(dimethylcarbamoyl)cyclohexyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(4-methylsulfonylphenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 7-N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(dimethylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(dimethylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(dimethylcarbamoyl)cyclohexyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(4-methylsulfonylphenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 160902140) is 7-N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(dimethylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(dimethylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(dimethylcarbamoyl)cyclohexyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(4-methylsulfonylphenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 7-N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(dimethylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(dimethylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(dimethylcarbamoyl)cyclohexyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(4-methylsulfonylphenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 7-N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(dimethylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(dimethylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(dimethylcarbamoyl)cyclohexyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(4-methylsulfonylphenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CN(C)C(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc5c(c4)NC(=O)CO5)nc4c(F)cnn34)(CC1)CC2.CN(C)C(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc5oc(=O)n(C)c5c4)nc4c(F)cnn34)(CC1)CC2.CN(C)C(=O)C1CCC(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3c(F)cnn23)CC1.CS(=O)(=O)c1ccc(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3c(F)cnn23)cc1.Cn1c(=O)oc2ccc(CNC(=O)c3cc(C(=O)NCc4cccc(C(C)(F)F)n4)n4ncc(F)c4n3)cc21.O=C1COc2ccc(CNC(=O)c3cc(C(=O)NC[C@@H]4CN5CCC4CC5)n4ncc(F)c4n3)cc2N1.O=C1COc2ccc(CNC(=O)c3cc(C(=O)NC[C@H]4CN5CCC4CC5)n4ncc(F)c4n3)cc2N1.
What is the InChIKey of 7-N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(dimethylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(dimethylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(dimethylcarbamoyl)cyclohexyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(4-methylsulfonylphenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is SPQLWVWQMCHEEM-IDEQHKFZSA-N. The full InChI is InChI=1S/2C29H32FN7O5.C27H30FN7O5.C25H20F3N7O4.2C25H26FN7O4.C25H21FN6O6S/c1-35(2)26(40)29-9-6-28(7-10-29,8-11-29)16-32-25(39)21-13-19(34-23-18(30)15-33-37(21)23)24(38)31-14-17-4-5-22-20(12-17)36(3)27(41)42-22;1-36(2)27(41)29-8-5-28(6-9-29,7-10-29)16-32-26(40)21-12-20(35-24-18(30)14-33-37(21)24)25(39)31-13-17-3-4-22-19(11-17)34-23(38)15-42-22;1-34(2)27(39)17-6-3-15(4-7-17)11-30-26(38)21-10-20(33-24-18(28)13-31-35(21)24)25(37)29-12-16-5-8-22-19(9-16)32-23(36)14-40-22;1-25(27,28)20-5-3-4-14(32-20)11-30-23(37)18-9-16(33-21-15(26)12-31-35(18)21)22(36)29-10-13-6-7-19-17(8-13)34(2)24(38)39-19;2*26-17-11-29-33-20(25(36)28-10-16-12-32-5-3-15(16)4-6-32)8-19(31-23(17)33)24(35)27-9-14-1-2-21-18(7-14)30-22(34)13-37-21;1-39(36,37)16-5-2-14(3-6-16)10-28-25(35)20-9-19(31-23-17(26)12-29-32(20)23)24(34)27-11-15-4-7-21-18(8-15)30-22(33)13-38-21/h4-5,12-13,15H,6-11,14,16H2,1-3H3,(H,31,38)(H,32,39);3-4,11-12,14H,5-10,13,15-16H2,1-2H3,(H,31,39)(H,32,40)(H,34,38);5,8-10,13,15,17H,3-4,6-7,11-12,14H2,1-2H3,(H,29,37)(H,30,38)(H,32,36);3-9,12H,10-11H2,1-2H3,(H,29,36)(H,30,37);2*1-2,7-8,11,15-16H,3-6,9-10,12-13H2,(H,27,35)(H,28,36)(H,30,34);2-9,12H,10-11,13H2,1H3,(H,27,34)(H,28,35)(H,30,33)/t;;;;2*16-;/m....10./s1.
What are the key properties of 7-N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(dimethylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(dimethylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(dimethylcarbamoyl)cyclohexyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(4-methylsulfonylphenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
7-N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(dimethylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(dimethylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(dimethylcarbamoyl)cyclohexyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(4-methylsulfonylphenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 3813.88 g/mol, XLogP of 12.99, 47 rotatable bonds, 19 hydrogen bond donors, and 59 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(dimethylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(dimethylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(dimethylcarbamoyl)cyclohexyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(4-methylsulfonylphenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 160902140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).