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;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-(1-methoxyethenyl)thiophen-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;methane

C159H162F7N43O32S2 — CID 161011390

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;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-(1-methoxyethenyl)thiophen-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;methane
SMILESC.C.C.C=C(OC)c1cc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)nc3ncnn23)cs1.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.CN(C)CCNC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2c(F)cnn12
InChIInChI=1S/C25H27FN6O6.C23H23FN6O6.C23H21FN6O3S.C22H21FN6O5.C22H19FN6O3S.C21H22FN7O4.C20H17FN6O5.3CH4/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;1-23(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;1-13-6-15(4-5-17(13)24)9-25-21(31)18-8-19(30-23(29-18)27-12-28-30)22(32)26-10-16-7-20(34-11-16)14(2)33-3;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);4-7,9H,8,10-11H2,1-3H3,(H,25,33)(H,26,34)(H,28,31);4-8,11-12H,2,9-10H2,1,3H3,(H,25,31)(H,26,32);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);3*1H4
InChIKeyTXDVZSVNGPLXDU-UHFFFAOYSA-N
MW3384.43 g/mol
LogP12.99
Rot. Bonds46

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;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-(1-methoxyethenyl)thiophen-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;methane

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;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-(1-methoxyethenyl)thiophen-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;methane (PubChem CID 161011390) has the molecular formula C159H162F7N43O32S2 and a molecular weight of 3384.43 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;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-(1-methoxyethenyl)thiophen-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;methane.

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;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-(1-methoxyethenyl)thiophen-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;methane
PubChem CID161011390
Molecular FormulaC159H162F7N43O32S2
Molecular Weight3384.43 g/mol
Exact Mass3382.17
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;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-(1-methoxyethenyl)thiophen-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;methane
SMILESC.C.C.C=C(OC)c1cc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)nc3ncnn23)cs1.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.CN(C)CCNC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2c(F)cnn12
InChIInChI=1S/C25H27FN6O6.C23H23FN6O6.C23H21FN6O3S.C22H21FN6O5.C22H19FN6O3S.C21H22FN7O4.C20H17FN6O5.3CH4/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;1-23(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;1-13-6-15(4-5-17(13)24)9-25-21(31)18-8-19(30-23(29-18)27-12-28-30)22(32)26-10-16-7-20(34-11-16)14(2)33-3;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);4-7,9H,8,10-11H2,1-3H3,(H,25,33)(H,26,34)(H,28,31);4-8,11-12H,2,9-10H2,1,3H3,(H,25,31)(H,26,32);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);3*1H4
InChIKeyTXDVZSVNGPLXDU-UHFFFAOYSA-N
XLogP12.99
TPSA952.44 Ų
H-Bond Donors19
H-Bond Acceptors58
Rotatable Bonds46
Heavy Atoms243
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003384.43
LogP ≤ 512.99
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1058

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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;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-(1-methoxyethenyl)thiophen-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;methane with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylate
CID 59461534
4-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid
CID 59461561
methyl 5-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylate
CID 59462298
7-N-[(5-acetylthiophen-2-yl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59462595
3-fluoro-7-N-[(5-methylthiophen-2-yl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59463042
7-N-(2,2-difluoropropyl)-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-(2-methylpropyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 90807981
7-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]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
CID 91452829
methyl 4-[3-[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-oxopropyl]thiophene-2-carboxylate
CID 91544384
CID 157057769
CID 157057769
CID 157116233
CID 157116233
CID 157216748
CID 157216748
CID 157264906
CID 157264906

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;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-(1-methoxyethenyl)thiophen-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;methane?
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;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-(1-methoxyethenyl)thiophen-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;methane (CID 161011390) 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;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-(1-methoxyethenyl)thiophen-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;methane.
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;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-(1-methoxyethenyl)thiophen-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;methane?
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;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-(1-methoxyethenyl)thiophen-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;methane is C.C.C.C=C(OC)c1cc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)nc3ncnn23)cs1.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.CN(C)CCNC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2c(F)cnn12.
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;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-(1-methoxyethenyl)thiophen-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;methane?
The InChIKey is TXDVZSVNGPLXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O6.C23H23FN6O6.C23H21FN6O3S.C22H21FN6O5.C22H19FN6O3S.C21H22FN7O4.C20H17FN6O5.3CH4/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;1-23(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;1-13-6-15(4-5-17(13)24)9-25-21(31)18-8-19(30-23(29-18)27-12-28-30)22(32)26-10-16-7-20(34-11-16)14(2)33-3;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);4-7,9H,8,10-11H2,1-3H3,(H,25,33)(H,26,34)(H,28,31);4-8,11-12H,2,9-10H2,1,3H3,(H,25,31)(H,26,32);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);3*1H4.
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;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-(1-methoxyethenyl)thiophen-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;methane?
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;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-(1-methoxyethenyl)thiophen-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;methane has a molecular weight of 3384.43 g/mol, XLogP of 12.99, 46 rotatable bonds, 19 hydrogen bond donors, and 58 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;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-(1-methoxyethenyl)thiophen-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;methane is sourced from PubChem (CID 161011390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).