7-N-[(5-acetylthiophen-3-yl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-(1-benzofuran-5-ylmethyl)-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;tert-butyl 2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]acetate;tert-butyl 2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-methylpropanoate;7-N-[2-(dimethylamino)ethyl]-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-(2-methyl-3-oxobutan-2-yl)-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(5-propanoylthiophen-3-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-(2-oxopropyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C180H169F8N49O35S2 — CID 158282316

IUPAC7-N-[(5-acetylthiophen-3-yl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-(1-benzofuran-5-ylmethyl)-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;tert-butyl 2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]acetate;tert-butyl 2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-methylpropanoate;7-N-[2-(dimethylamino)ethyl]-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-(2-methyl-3-oxobutan-2-yl)-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(5-propanoylthiophen-3-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-(2-oxopropyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(=O)C(C)(C)NC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2c(F)cnn12.CC(=O)CNC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2c(F)cnn12.CC(=O)c1cc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)nc3ncnn23)cs1.CC(C)(C)OC(=O)C(C)(C)NC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2c(F)cnn12.CC(C)(C)OC(=O)CNC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2c(F)cnn12.CCC(=O)c1cc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)nc3ncnn23)cs1.CN(C)CCNC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2c(F)cnn12.Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc4occc4c3)n3ncnc3n2)ccc1F
InChIInChI=1S/C25H27FN6O6.C24H19FN6O3.C23H23FN6O6.C23H21FN6O3S.C22H21FN6O5.C22H19FN6O3S.C21H22FN7O4.C20H17FN6O5/c1-24(2,3)38-23(36)25(4,5)31-22(35)17-9-16(30-20-14(26)11-28-32(17)20)21(34)27-10-13-6-7-18-15(8-13)29-19(33)12-37-18;1-14-8-15(2-4-18(14)25)11-26-22(32)19-10-20(31-24(30-19)28-13-29-31)23(33)27-12-16-3-5-21-17(9-16)6-7-34-21;1-23(2,3)36-19(32)10-26-22(34)16-7-15(29-20-13(24)9-27-30(16)20)21(33)25-8-12-4-5-17-14(6-12)28-18(31)11-35-17;1-3-19(31)20-7-15(11-34-20)10-26-22(33)18-8-17(29-23-27-12-28-30(18)23)21(32)25-9-14-4-5-16(24)13(2)6-14;1-11(30)22(2,3)28-21(33)16-7-15(27-19-13(23)9-25-29(16)19)20(32)24-8-12-4-5-17-14(6-12)26-18(31)10-34-17;1-12-5-14(3-4-16(12)23)8-24-20(31)17-7-18(29-22(28-17)26-11-27-29)21(32)25-9-15-6-19(13(2)30)33-10-15;1-28(2)6-5-23-21(32)16-8-15(27-19-13(22)10-25-29(16)19)20(31)24-9-12-3-4-17-14(7-12)26-18(30)11-33-17;1-10(28)6-22-20(31)15-5-14(26-18-12(21)8-24-27(15)18)19(30)23-7-11-2-3-16-13(4-11)25-17(29)9-32-16/h6-9,11H,10,12H2,1-5H3,(H,27,34)(H,29,33)(H,31,35);2-10,13H,11-12H2,1H3,(H,26,32)(H,27,33);4-7,9H,8,10-11H2,1-3H3,(H,25,33)(H,26,34)(H,28,31);4-8,11-12H,3,9-10H2,1-2H3,(H,25,32)(H,26,33);4-7,9H,8,10H2,1-3H3,(H,24,32)(H,26,31)(H,28,33);3-7,10-11H,8-9H2,1-2H3,(H,24,31)(H,25,32);3-4,7-8,10H,5-6,9,11H2,1-2H3,(H,23,32)(H,24,31)(H,26,30);2-5,8H,6-7,9H2,1H3,(H,22,31)(H,23,30)(H,25,29)
InChIKeyGKIXOIQFRIHURF-UHFFFAOYSA-N
MW3794.76 g/mol
LogP14.24
Rot. Bonds52

About 7-N-[(5-acetylthiophen-3-yl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-(1-benzofuran-5-ylmethyl)-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;tert-butyl 2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]acetate;tert-butyl 2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-methylpropanoate;7-N-[2-(dimethylamino)ethyl]-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-(2-methyl-3-oxobutan-2-yl)-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(5-propanoylthiophen-3-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-(2-oxopropyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

7-N-[(5-acetylthiophen-3-yl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-(1-benzofuran-5-ylmethyl)-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;tert-butyl 2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]acetate;tert-butyl 2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-methylpropanoate;7-N-[2-(dimethylamino)ethyl]-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-(2-methyl-3-oxobutan-2-yl)-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(5-propanoylthiophen-3-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-(2-oxopropyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 158282316) has the molecular formula C180H169F8N49O35S2 and a molecular weight of 3794.76 g/mol. Its IUPAC name is 7-N-[(5-acetylthiophen-3-yl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-(1-benzofuran-5-ylmethyl)-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;tert-butyl 2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]acetate;tert-butyl 2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-methylpropanoate;7-N-[2-(dimethylamino)ethyl]-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-(2-methyl-3-oxobutan-2-yl)-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(5-propanoylthiophen-3-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-(2-oxopropyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name7-N-[(5-acetylthiophen-3-yl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-(1-benzofuran-5-ylmethyl)-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;tert-butyl 2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]acetate;tert-butyl 2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-methylpropanoate;7-N-[2-(dimethylamino)ethyl]-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-(2-methyl-3-oxobutan-2-yl)-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(5-propanoylthiophen-3-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-(2-oxopropyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID158282316
Molecular FormulaC180H169F8N49O35S2
Molecular Weight3794.76 g/mol
Exact Mass3792.23
IUPAC Name7-N-[(5-acetylthiophen-3-yl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-(1-benzofuran-5-ylmethyl)-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;tert-butyl 2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]acetate;tert-butyl 2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-methylpropanoate;7-N-[2-(dimethylamino)ethyl]-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-(2-methyl-3-oxobutan-2-yl)-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(5-propanoylthiophen-3-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-(2-oxopropyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(=O)C(C)(C)NC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2c(F)cnn12.CC(=O)CNC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2c(F)cnn12.CC(=O)c1cc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)nc3ncnn23)cs1.CC(C)(C)OC(=O)C(C)(C)NC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2c(F)cnn12.CC(C)(C)OC(=O)CNC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2c(F)cnn12.CCC(=O)c1cc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)nc3ncnn23)cs1.CN(C)CCNC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2c(F)cnn12.Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc4occc4c3)n3ncnc3n2)ccc1F
InChIInChI=1S/C25H27FN6O6.C24H19FN6O3.C23H23FN6O6.C23H21FN6O3S.C22H21FN6O5.C22H19FN6O3S.C21H22FN7O4.C20H17FN6O5/c1-24(2,3)38-23(36)25(4,5)31-22(35)17-9-16(30-20-14(26)11-28-32(17)20)21(34)27-10-13-6-7-18-15(8-13)29-19(33)12-37-18;1-14-8-15(2-4-18(14)25)11-26-22(32)19-10-20(31-24(30-19)28-13-29-31)23(33)27-12-16-3-5-21-17(9-16)6-7-34-21;1-23(2,3)36-19(32)10-26-22(34)16-7-15(29-20-13(24)9-27-30(16)20)21(33)25-8-12-4-5-17-14(6-12)28-18(31)11-35-17;1-3-19(31)20-7-15(11-34-20)10-26-22(33)18-8-17(29-23-27-12-28-30(18)23)21(32)25-9-14-4-5-16(24)13(2)6-14;1-11(30)22(2,3)28-21(33)16-7-15(27-19-13(23)9-25-29(16)19)20(32)24-8-12-4-5-17-14(6-12)26-18(31)10-34-17;1-12-5-14(3-4-16(12)23)8-24-20(31)17-7-18(29-22(28-17)26-11-27-29)21(32)25-9-15-6-19(13(2)30)33-10-15;1-28(2)6-5-23-21(32)16-8-15(27-19-13(22)10-25-29(16)19)20(31)24-9-12-3-4-17-14(7-12)26-18(30)11-33-17;1-10(28)6-22-20(31)15-5-14(26-18-12(21)8-24-27(15)18)19(30)23-7-11-2-3-16-13(4-11)25-17(29)9-32-16/h6-9,11H,10,12H2,1-5H3,(H,27,34)(H,29,33)(H,31,35);2-10,13H,11-12H2,1H3,(H,26,32)(H,27,33);4-7,9H,8,10-11H2,1-3H3,(H,25,33)(H,26,34)(H,28,31);4-8,11-12H,3,9-10H2,1-2H3,(H,25,32)(H,26,33);4-7,9H,8,10H2,1-3H3,(H,24,32)(H,26,31)(H,28,33);3-7,10-11H,8-9H2,1-2H3,(H,24,31)(H,25,32);3-4,7-8,10H,5-6,9,11H2,1-2H3,(H,23,32)(H,24,31)(H,26,30);2-5,8H,6-7,9H2,1H3,(H,22,31)(H,23,30)(H,25,29)
InChIKeyGKIXOIQFRIHURF-UHFFFAOYSA-N
XLogP14.24
TPSA1074.70 Ų
H-Bond Donors21
H-Bond Acceptors65
Rotatable Bonds52
Heavy Atoms274
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003794.76
LogP ≤ 514.24
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1065

Analyze 7-N-[(5-acetylthiophen-3-yl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-(1-benzofuran-5-ylmethyl)-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;tert-butyl 2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]acetate;tert-butyl 2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-methylpropanoate;7-N-[2-(dimethylamino)ethyl]-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-(2-methyl-3-oxobutan-2-yl)-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(5-propanoylthiophen-3-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-(2-oxopropyl)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-[(5-acetylthiophen-3-yl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-(1-benzofuran-5-ylmethyl)-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;tert-butyl 2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]acetate;tert-butyl 2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-methylpropanoate;7-N-[2-(dimethylamino)ethyl]-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-(2-methyl-3-oxobutan-2-yl)-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(5-propanoylthiophen-3-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-(2-oxopropyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 7-N-[(5-acetylthiophen-3-yl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-(1-benzofuran-5-ylmethyl)-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;tert-butyl 2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]acetate;tert-butyl 2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-methylpropanoate;7-N-[2-(dimethylamino)ethyl]-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-(2-methyl-3-oxobutan-2-yl)-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(5-propanoylthiophen-3-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-(2-oxopropyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 158282316) is 7-N-[(5-acetylthiophen-3-yl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-(1-benzofuran-5-ylmethyl)-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;tert-butyl 2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]acetate;tert-butyl 2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-methylpropanoate;7-N-[2-(dimethylamino)ethyl]-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-(2-methyl-3-oxobutan-2-yl)-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(5-propanoylthiophen-3-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-(2-oxopropyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 7-N-[(5-acetylthiophen-3-yl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-(1-benzofuran-5-ylmethyl)-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;tert-butyl 2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]acetate;tert-butyl 2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-methylpropanoate;7-N-[2-(dimethylamino)ethyl]-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-(2-methyl-3-oxobutan-2-yl)-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(5-propanoylthiophen-3-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-(2-oxopropyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 7-N-[(5-acetylthiophen-3-yl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-(1-benzofuran-5-ylmethyl)-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;tert-butyl 2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]acetate;tert-butyl 2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-methylpropanoate;7-N-[2-(dimethylamino)ethyl]-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-(2-methyl-3-oxobutan-2-yl)-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(5-propanoylthiophen-3-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-(2-oxopropyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CC(=O)C(C)(C)NC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2c(F)cnn12.CC(=O)CNC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2c(F)cnn12.CC(=O)c1cc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)nc3ncnn23)cs1.CC(C)(C)OC(=O)C(C)(C)NC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2c(F)cnn12.CC(C)(C)OC(=O)CNC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2c(F)cnn12.CCC(=O)c1cc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)nc3ncnn23)cs1.CN(C)CCNC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2c(F)cnn12.Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc4occc4c3)n3ncnc3n2)ccc1F.
What is the InChIKey of 7-N-[(5-acetylthiophen-3-yl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-(1-benzofuran-5-ylmethyl)-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;tert-butyl 2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]acetate;tert-butyl 2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-methylpropanoate;7-N-[2-(dimethylamino)ethyl]-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-(2-methyl-3-oxobutan-2-yl)-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(5-propanoylthiophen-3-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-(2-oxopropyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is GKIXOIQFRIHURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O6.C24H19FN6O3.C23H23FN6O6.C23H21FN6O3S.C22H21FN6O5.C22H19FN6O3S.C21H22FN7O4.C20H17FN6O5/c1-24(2,3)38-23(36)25(4,5)31-22(35)17-9-16(30-20-14(26)11-28-32(17)20)21(34)27-10-13-6-7-18-15(8-13)29-19(33)12-37-18;1-14-8-15(2-4-18(14)25)11-26-22(32)19-10-20(31-24(30-19)28-13-29-31)23(33)27-12-16-3-5-21-17(9-16)6-7-34-21;1-23(2,3)36-19(32)10-26-22(34)16-7-15(29-20-13(24)9-27-30(16)20)21(33)25-8-12-4-5-17-14(6-12)28-18(31)11-35-17;1-3-19(31)20-7-15(11-34-20)10-26-22(33)18-8-17(29-23-27-12-28-30(18)23)21(32)25-9-14-4-5-16(24)13(2)6-14;1-11(30)22(2,3)28-21(33)16-7-15(27-19-13(23)9-25-29(16)19)20(32)24-8-12-4-5-17-14(6-12)26-18(31)10-34-17;1-12-5-14(3-4-16(12)23)8-24-20(31)17-7-18(29-22(28-17)26-11-27-29)21(32)25-9-15-6-19(13(2)30)33-10-15;1-28(2)6-5-23-21(32)16-8-15(27-19-13(22)10-25-29(16)19)20(31)24-9-12-3-4-17-14(7-12)26-18(30)11-33-17;1-10(28)6-22-20(31)15-5-14(26-18-12(21)8-24-27(15)18)19(30)23-7-11-2-3-16-13(4-11)25-17(29)9-32-16/h6-9,11H,10,12H2,1-5H3,(H,27,34)(H,29,33)(H,31,35);2-10,13H,11-12H2,1H3,(H,26,32)(H,27,33);4-7,9H,8,10-11H2,1-3H3,(H,25,33)(H,26,34)(H,28,31);4-8,11-12H,3,9-10H2,1-2H3,(H,25,32)(H,26,33);4-7,9H,8,10H2,1-3H3,(H,24,32)(H,26,31)(H,28,33);3-7,10-11H,8-9H2,1-2H3,(H,24,31)(H,25,32);3-4,7-8,10H,5-6,9,11H2,1-2H3,(H,23,32)(H,24,31)(H,26,30);2-5,8H,6-7,9H2,1H3,(H,22,31)(H,23,30)(H,25,29).
What are the key properties of 7-N-[(5-acetylthiophen-3-yl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-(1-benzofuran-5-ylmethyl)-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;tert-butyl 2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]acetate;tert-butyl 2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-methylpropanoate;7-N-[2-(dimethylamino)ethyl]-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-(2-methyl-3-oxobutan-2-yl)-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(5-propanoylthiophen-3-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-(2-oxopropyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
7-N-[(5-acetylthiophen-3-yl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-(1-benzofuran-5-ylmethyl)-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;tert-butyl 2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]acetate;tert-butyl 2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-methylpropanoate;7-N-[2-(dimethylamino)ethyl]-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-(2-methyl-3-oxobutan-2-yl)-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(5-propanoylthiophen-3-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-(2-oxopropyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 3794.76 g/mol, XLogP of 14.24, 52 rotatable bonds, 21 hydrogen bond donors, and 65 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[(5-acetylthiophen-3-yl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-(1-benzofuran-5-ylmethyl)-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;tert-butyl 2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]acetate;tert-butyl 2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-methylpropanoate;7-N-[2-(dimethylamino)ethyl]-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-(2-methyl-3-oxobutan-2-yl)-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(5-propanoylthiophen-3-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-(2-oxopropyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 158282316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).