(2S)-2-cycloheptyl-4-(2-cyclopentylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-4-(1-ethylpyrrol-2-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-4-(1-propan-2-ylpyrrol-2-yl)butanamide;(2S)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-(4-methylcyclohexyl)-5-(5-methylthiophen-3-yl)-4-oxopentanamide

C143H202F6N20O16S — CID 161102008

IUPAC(2S)-2-cycloheptyl-4-(2-cyclopentylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-4-(1-ethylpyrrol-2-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-4-(1-propan-2-ylpyrrol-2-yl)butanamide;(2S)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-(4-methylcyclohexyl)-5-(5-methylthiophen-3-yl)-4-oxopentanamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)C(F)(F)c2csc(C)c2)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)c2cccn2C(C)C)C2CCCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)c2cccn2CC)C2CCCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)c2ccnn2C2CCCC2)C2CCCCCC2)c(F)c1
InChIInChI=1S/C37H53FN6O4.C36H52FN5O4.C35H47F3N4O4S.C35H50FN5O4/c1-4-34(46)41-35(37(48)43-21-19-42(3)20-22-43)25(2)27-15-16-31(30(38)23-27)40-36(47)29(26-11-7-5-6-8-12-26)24-33(45)32-17-18-39-44(32)28-13-9-10-14-28;1-6-33(44)39-34(36(46)41-20-18-40(5)19-21-41)25(4)27-15-16-30(29(37)22-27)38-35(45)28(26-12-9-7-8-10-13-26)23-32(43)31-14-11-17-42(31)24(2)3;1-6-31(44)40-32(34(46)42-15-13-41(5)14-16-42)23(4)25-11-12-29(28(36)18-25)39-33(45)27(24-9-7-21(2)8-10-24)19-30(43)35(37,38)26-17-22(3)47-20-26;1-5-32(43)38-33(35(45)41-20-18-39(4)19-21-41)24(3)26-15-16-29(28(36)22-26)37-34(44)27(25-12-9-7-8-10-13-25)23-31(42)30-14-11-17-40(30)6-2/h15-18,23,25-26,28-29,35H,4-14,19-22,24H2,1-3H3,(H,40,47)(H,41,46);11,14-17,22,24-26,28,34H,6-10,12-13,18-21,23H2,1-5H3,(H,38,45)(H,39,44);11-12,17-18,20-21,23-24,27,32H,6-10,13-16,19H2,1-5H3,(H,39,45)(H,40,44);11,14-17,22,24-25,27,33H,5-10,12-13,18-21,23H2,1-4H3,(H,37,44)(H,38,43)/t25-,29-,35+;25-,28-,34+;21?,23-,24?,27-,32+;24-,27-,33+/m0000/s1
InChIKeyUIOBRVMLJFDMBH-JHNWITRYSA-N
MW2603.37 g/mol
LogP22.80
Rot. Bonds48

About (2S)-2-cycloheptyl-4-(2-cyclopentylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-4-(1-ethylpyrrol-2-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-4-(1-propan-2-ylpyrrol-2-yl)butanamide;(2S)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-(4-methylcyclohexyl)-5-(5-methylthiophen-3-yl)-4-oxopentanamide

(2S)-2-cycloheptyl-4-(2-cyclopentylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-4-(1-ethylpyrrol-2-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-4-(1-propan-2-ylpyrrol-2-yl)butanamide;(2S)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-(4-methylcyclohexyl)-5-(5-methylthiophen-3-yl)-4-oxopentanamide (PubChem CID 161102008) has the molecular formula C143H202F6N20O16S and a molecular weight of 2603.37 g/mol. Its IUPAC name is (2S)-2-cycloheptyl-4-(2-cyclopentylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-4-(1-ethylpyrrol-2-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-4-(1-propan-2-ylpyrrol-2-yl)butanamide;(2S)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-(4-methylcyclohexyl)-5-(5-methylthiophen-3-yl)-4-oxopentanamide.

Molecular Properties

Compound Name(2S)-2-cycloheptyl-4-(2-cyclopentylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-4-(1-ethylpyrrol-2-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-4-(1-propan-2-ylpyrrol-2-yl)butanamide;(2S)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-(4-methylcyclohexyl)-5-(5-methylthiophen-3-yl)-4-oxopentanamide
PubChem CID161102008
Molecular FormulaC143H202F6N20O16S
Molecular Weight2603.37 g/mol
Exact Mass2601.52
IUPAC Name(2S)-2-cycloheptyl-4-(2-cyclopentylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-4-(1-ethylpyrrol-2-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-4-(1-propan-2-ylpyrrol-2-yl)butanamide;(2S)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-(4-methylcyclohexyl)-5-(5-methylthiophen-3-yl)-4-oxopentanamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)C(F)(F)c2csc(C)c2)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)c2cccn2C(C)C)C2CCCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)c2cccn2CC)C2CCCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)c2ccnn2C2CCCC2)C2CCCCCC2)c(F)c1
InChIInChI=1S/C37H53FN6O4.C36H52FN5O4.C35H47F3N4O4S.C35H50FN5O4/c1-4-34(46)41-35(37(48)43-21-19-42(3)20-22-43)25(2)27-15-16-31(30(38)23-27)40-36(47)29(26-11-7-5-6-8-12-26)24-33(45)32-17-18-39-44(32)28-13-9-10-14-28;1-6-33(44)39-34(36(46)41-20-18-40(5)19-21-41)25(4)27-15-16-30(29(37)22-27)38-35(45)28(26-12-9-7-8-10-13-26)23-32(43)31-14-11-17-42(31)24(2)3;1-6-31(44)40-32(34(46)42-15-13-41(5)14-16-42)23(4)25-11-12-29(28(36)18-25)39-33(45)27(24-9-7-21(2)8-10-24)19-30(43)35(37,38)26-17-22(3)47-20-26;1-5-32(43)38-33(35(45)41-20-18-39(4)19-21-41)24(3)26-15-16-29(28(36)22-26)37-34(44)27(25-12-9-7-8-10-13-25)23-31(42)30-14-11-17-40(30)6-2/h15-18,23,25-26,28-29,35H,4-14,19-22,24H2,1-3H3,(H,40,47)(H,41,46);11,14-17,22,24-26,28,34H,6-10,12-13,18-21,23H2,1-5H3,(H,38,45)(H,39,44);11-12,17-18,20-21,23-24,27,32H,6-10,13-16,19H2,1-5H3,(H,39,45)(H,40,44);11,14-17,22,24-25,27,33H,5-10,12-13,18-21,23H2,1-4H3,(H,37,44)(H,38,43)/t25-,29-,35+;25-,28-,34+;21?,23-,24?,27-,32+;24-,27-,33+/m0000/s1
InChIKeyUIOBRVMLJFDMBH-JHNWITRYSA-N
XLogP22.80
TPSA422.96 Ų
H-Bond Donors8
H-Bond Acceptors25
Rotatable Bonds48
Heavy Atoms186
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002603.37
LogP ≤ 522.80
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1025

Analyze (2S)-2-cycloheptyl-4-(2-cyclopentylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-4-(1-ethylpyrrol-2-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-4-(1-propan-2-ylpyrrol-2-yl)butanamide;(2S)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-(4-methylcyclohexyl)-5-(5-methylthiophen-3-yl)-4-oxopentanamide with MolForge

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Related Compounds

N-[4-[6-[1-benzyl-4-[6-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]-2-pyridinyl]pyrazol-5-yl]-3-pyridinyl]-2-fluoro-6-methylphenyl]-6-[6-(2,5-dimethylpyrazol-3-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 130249154
N-ethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide;N-[(5-fluoro-2-methylphenyl)methyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide;N-methyl-N-(2-methylpropyl)-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide;5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide;1-[4-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carbonyl]piperazin-1-yl]ethanone;[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]-(4-phenylpiperazin-1-yl)methanone
CID 157148389
4-[1-benzyl-3-(trifluoromethyl)pyrazol-5-yl]-N,N-dimethylpyridine-2-carboxamide;N,N-dimethyl-5-(1-methyl-3-phenylpyrazol-5-yl)thiophene-2-carboxamide;N,N-dimethyl-4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]pyridine-2-carboxamide;N,N-dimethyl-4-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]pyridine-2-carboxamide;N,N-dimethyl-6-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]pyridine-2-carboxamide;4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-N,N-dimethylpyridine-2-carboxamide
CID 157217256
4-[1-benzyl-3-(trifluoromethyl)pyrazol-5-yl]-N,N-dimethylpyridine-2-carboxamide;5-(1-cyclopentyl-3-propan-2-ylpyrazol-5-yl)-N,N-dimethylthiophene-2-carboxamide;N,N-dimethyl-6-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]pyridine-2-carboxamide;N,N-dimethyl-5-(5-propan-2-yl-1-propylpyrazol-3-yl)thiophene-2-carboxamide;5-(1,5-dimethylpyrazol-3-yl)-N,N-dimethylthiophene-2-carboxamide;4-[1-(2-hydroxyethyl)-3-(trifluoromethyl)pyrazol-5-yl]-N,N-dimethylpyridine-2-carboxamide;N-methyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide
CID 157544703
4-[1-benzyl-3-(trifluoromethyl)pyrazol-5-yl]-N,N-dimethylpyridine-2-carboxamide;N,N-diethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide;N,N-dimethyl-4-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]pyridine-2-carboxamide;N,N-dimethyl-6-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-5-yl]pyridine-2-carboxamide;6-[1-(2-hydroxyethyl)-3-(trifluoromethyl)pyrazol-5-yl]-N,N-dimethylpyridine-2-carboxamide;N-methyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide
CID 157993978
N-(2-aminoethyl)-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide;6-[1-benzyl-3-(trifluoromethyl)pyrazol-5-yl]-N,N-dimethylpyridine-2-carboxamide;N,N-dimethyl-5-(1-methyl-3-phenylpyrazol-5-yl)thiophene-2-carboxamide;N',N'-dimethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carbohydrazide;N,N-dimethyl-4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]pyridine-2-carboxamide;5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-N-piperidin-1-ylthiophene-2-carboxamide
CID 158189634
1-cyclopentyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxypiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-4-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(4-methyl-1,3-thiazol-2-yl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(1,3-thiazol-5-yl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide
CID 159459151
N-(2-aminoethyl)-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide;N-(5-aminopentyl)-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide;[4-(dimethylamino)piperidin-1-yl]-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanone;N,N-dimethyl-5-(1-methyl-3-phenylpyrazol-5-yl)thiophene-2-carboxamide;4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-N,N-dimethylpyridine-2-carboxamide;5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-N-piperidin-1-ylthiophene-2-carboxamide;[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 159482670
N-(2-aminoethyl)-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide;6-[1-benzyl-3-(trifluoromethyl)pyrazol-5-yl]-N,N-dimethylpyridine-2-carboxamide;[4-(dimethylamino)piperidin-1-yl]-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanone;N,N-dimethyl-4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]pyridine-2-carboxamide;N,N-dimethyl-4-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]pyridine-2-carboxamide;[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 159798628
N-(2-aminoethyl)-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide;N-(5-aminopentyl)-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide;N,N-dimethyl-5-(1-methyl-3-phenylpyrazol-5-yl)thiophene-2-carboxamide;N,N-dimethyl-4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]pyridine-2-carboxamide;N-ethyl-N-methyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide;6-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-N,N-dimethylpyridine-2-carboxamide;4-[1-(2-hydroxyethyl)-5-(trifluoromethyl)pyrazol-3-yl]-N,N-dimethylpyridine-2-carboxamide;N-methyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide
CID 160045983
CID 160108417
CID 160108417
CID 160637547
CID 160637547

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cycloheptyl-4-(2-cyclopentylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-4-(1-ethylpyrrol-2-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-4-(1-propan-2-ylpyrrol-2-yl)butanamide;(2S)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-(4-methylcyclohexyl)-5-(5-methylthiophen-3-yl)-4-oxopentanamide?
The IUPAC name of (2S)-2-cycloheptyl-4-(2-cyclopentylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-4-(1-ethylpyrrol-2-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-4-(1-propan-2-ylpyrrol-2-yl)butanamide;(2S)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-(4-methylcyclohexyl)-5-(5-methylthiophen-3-yl)-4-oxopentanamide (CID 161102008) is (2S)-2-cycloheptyl-4-(2-cyclopentylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-4-(1-ethylpyrrol-2-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-4-(1-propan-2-ylpyrrol-2-yl)butanamide;(2S)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-(4-methylcyclohexyl)-5-(5-methylthiophen-3-yl)-4-oxopentanamide.
What is the SMILES notation for (2S)-2-cycloheptyl-4-(2-cyclopentylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-4-(1-ethylpyrrol-2-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-4-(1-propan-2-ylpyrrol-2-yl)butanamide;(2S)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-(4-methylcyclohexyl)-5-(5-methylthiophen-3-yl)-4-oxopentanamide?
The canonical SMILES for (2S)-2-cycloheptyl-4-(2-cyclopentylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-4-(1-ethylpyrrol-2-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-4-(1-propan-2-ylpyrrol-2-yl)butanamide;(2S)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-(4-methylcyclohexyl)-5-(5-methylthiophen-3-yl)-4-oxopentanamide is CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)C(F)(F)c2csc(C)c2)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)c2cccn2C(C)C)C2CCCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)c2cccn2CC)C2CCCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)c2ccnn2C2CCCC2)C2CCCCCC2)c(F)c1.
What is the InChIKey of (2S)-2-cycloheptyl-4-(2-cyclopentylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-4-(1-ethylpyrrol-2-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-4-(1-propan-2-ylpyrrol-2-yl)butanamide;(2S)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-(4-methylcyclohexyl)-5-(5-methylthiophen-3-yl)-4-oxopentanamide?
The InChIKey is UIOBRVMLJFDMBH-JHNWITRYSA-N. The full InChI is InChI=1S/C37H53FN6O4.C36H52FN5O4.C35H47F3N4O4S.C35H50FN5O4/c1-4-34(46)41-35(37(48)43-21-19-42(3)20-22-43)25(2)27-15-16-31(30(38)23-27)40-36(47)29(26-11-7-5-6-8-12-26)24-33(45)32-17-18-39-44(32)28-13-9-10-14-28;1-6-33(44)39-34(36(46)41-20-18-40(5)19-21-41)25(4)27-15-16-30(29(37)22-27)38-35(45)28(26-12-9-7-8-10-13-26)23-32(43)31-14-11-17-42(31)24(2)3;1-6-31(44)40-32(34(46)42-15-13-41(5)14-16-42)23(4)25-11-12-29(28(36)18-25)39-33(45)27(24-9-7-21(2)8-10-24)19-30(43)35(37,38)26-17-22(3)47-20-26;1-5-32(43)38-33(35(45)41-20-18-39(4)19-21-41)24(3)26-15-16-29(28(36)22-26)37-34(44)27(25-12-9-7-8-10-13-25)23-31(42)30-14-11-17-40(30)6-2/h15-18,23,25-26,28-29,35H,4-14,19-22,24H2,1-3H3,(H,40,47)(H,41,46);11,14-17,22,24-26,28,34H,6-10,12-13,18-21,23H2,1-5H3,(H,38,45)(H,39,44);11-12,17-18,20-21,23-24,27,32H,6-10,13-16,19H2,1-5H3,(H,39,45)(H,40,44);11,14-17,22,24-25,27,33H,5-10,12-13,18-21,23H2,1-4H3,(H,37,44)(H,38,43)/t25-,29-,35+;25-,28-,34+;21?,23-,24?,27-,32+;24-,27-,33+/m0000/s1.
What are the key properties of (2S)-2-cycloheptyl-4-(2-cyclopentylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-4-(1-ethylpyrrol-2-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-4-(1-propan-2-ylpyrrol-2-yl)butanamide;(2S)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-(4-methylcyclohexyl)-5-(5-methylthiophen-3-yl)-4-oxopentanamide?
(2S)-2-cycloheptyl-4-(2-cyclopentylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-4-(1-ethylpyrrol-2-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-4-(1-propan-2-ylpyrrol-2-yl)butanamide;(2S)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-(4-methylcyclohexyl)-5-(5-methylthiophen-3-yl)-4-oxopentanamide has a molecular weight of 2603.37 g/mol, XLogP of 22.80, 48 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cycloheptyl-4-(2-cyclopentylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-4-(1-ethylpyrrol-2-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-4-(1-propan-2-ylpyrrol-2-yl)butanamide;(2S)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-(4-methylcyclohexyl)-5-(5-methylthiophen-3-yl)-4-oxopentanamide is sourced from PubChem (CID 161102008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).