N-[(3S)-3-cyclohexyl-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxobutan-2-yl]-2-ethylpyrazole-3-carboxamide;N-[(2S,3R)-3-cyclohexyloxy-1-[2-fluoro-4-[(2R,3S)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxobutan-2-yl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-(4,4-dimethylcyclohexyl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide

C137H197F6N27O18 — CID 167667297

IUPACN-[(3S)-3-cyclohexyl-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxobutan-2-yl]-2-ethylpyrazole-3-carboxamide;N-[(2S,3R)-3-cyclohexyloxy-1-[2-fluoro-4-[(2R,3S)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxobutan-2-yl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-(4,4-dimethylcyclohexyl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)C(NC(=O)c2ccnn2CC)[C@@H](C)C2CCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2ccc(OC)nc2)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCC(C)(C)CC2)c(F)c1.CCC(=O)N[C@H](C(=O)N1CCN(C)CC1)[C@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)[C@@H](C)OC2CCCCC2)c(F)c1
InChIInChI=1S/C35H47F3N6O5.C34H50FN7O5.2C34H50FN7O4/c1-6-28(45)41-30(33(47)44-17-15-43(4)16-18-44)22(3)24-11-13-27(26(36)19-24)40-32(46)31(23-9-7-21(2)8-10-23)42-34(48)35(37,38)25-12-14-29(49-5)39-20-25;1-6-29(43)38-30(34(46)41-19-17-40(5)18-20-41)22(3)24-13-14-27(26(35)21-24)37-33(45)31(23(4)47-25-11-9-8-10-12-25)39-32(44)28-15-16-36-42(28)7-2;1-7-28(43)38-29(33(46)41-19-17-40(6)18-20-41)22(3)24-9-10-26(25(35)21-24)37-32(45)30(23-11-14-34(4,5)15-12-23)39-31(44)27-13-16-36-42(27)8-2;1-6-29(43)38-31(34(46)41-19-17-40(5)18-20-41)23(4)25-13-14-27(26(35)21-25)37-33(45)30(22(3)24-11-9-8-10-12-24)39-32(44)28-15-16-36-42(28)7-2/h11-14,19-23,30-31H,6-10,15-18H2,1-5H3,(H,40,46)(H,41,45)(H,42,48);13-16,21-23,25,30-31H,6-12,17-20H2,1-5H3,(H,37,45)(H,38,43)(H,39,44);9-10,13,16,21-23,29-30H,7-8,11-12,14-15,17-20H2,1-6H3,(H,37,45)(H,38,43)(H,39,44);13-16,21-24,30-31H,6-12,17-20H2,1-5H3,(H,37,45)(H,38,43)(H,39,44)/t21?,22-,23?,30+,31-;22-,23-,30+,31+;22-,29+,30-;22-,23-,30?,31+/m0100/s1
InChIKeySVAPPBCRZWIUKG-AYMVDZOZSA-N
MW2624.24 g/mol
LogP14.87
Rot. Bonds48

About N-[(3S)-3-cyclohexyl-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxobutan-2-yl]-2-ethylpyrazole-3-carboxamide;N-[(2S,3R)-3-cyclohexyloxy-1-[2-fluoro-4-[(2R,3S)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxobutan-2-yl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-(4,4-dimethylcyclohexyl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide

N-[(3S)-3-cyclohexyl-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxobutan-2-yl]-2-ethylpyrazole-3-carboxamide;N-[(2S,3R)-3-cyclohexyloxy-1-[2-fluoro-4-[(2R,3S)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxobutan-2-yl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-(4,4-dimethylcyclohexyl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide (PubChem CID 167667297) has the molecular formula C137H197F6N27O18 and a molecular weight of 2624.24 g/mol. Its IUPAC name is N-[(3S)-3-cyclohexyl-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxobutan-2-yl]-2-ethylpyrazole-3-carboxamide;N-[(2S,3R)-3-cyclohexyloxy-1-[2-fluoro-4-[(2R,3S)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxobutan-2-yl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-(4,4-dimethylcyclohexyl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-3-cyclohexyl-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxobutan-2-yl]-2-ethylpyrazole-3-carboxamide;N-[(2S,3R)-3-cyclohexyloxy-1-[2-fluoro-4-[(2R,3S)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxobutan-2-yl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-(4,4-dimethylcyclohexyl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
PubChem CID167667297
Molecular FormulaC137H197F6N27O18
Molecular Weight2624.24 g/mol
Exact Mass2622.52
IUPAC NameN-[(3S)-3-cyclohexyl-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxobutan-2-yl]-2-ethylpyrazole-3-carboxamide;N-[(2S,3R)-3-cyclohexyloxy-1-[2-fluoro-4-[(2R,3S)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxobutan-2-yl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-(4,4-dimethylcyclohexyl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)C(NC(=O)c2ccnn2CC)[C@@H](C)C2CCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2ccc(OC)nc2)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCC(C)(C)CC2)c(F)c1.CCC(=O)N[C@H](C(=O)N1CCN(C)CC1)[C@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)[C@@H](C)OC2CCCCC2)c(F)c1
InChIInChI=1S/C35H47F3N6O5.C34H50FN7O5.2C34H50FN7O4/c1-6-28(45)41-30(33(47)44-17-15-43(4)16-18-44)22(3)24-11-13-27(26(36)19-24)40-32(46)31(23-9-7-21(2)8-10-23)42-34(48)35(37,38)25-12-14-29(49-5)39-20-25;1-6-29(43)38-30(34(46)41-19-17-40(5)18-20-41)22(3)24-13-14-27(26(35)21-24)37-33(45)31(23(4)47-25-11-9-8-10-12-25)39-32(44)28-15-16-36-42(28)7-2;1-7-28(43)38-29(33(46)41-19-17-40(6)18-20-41)22(3)24-9-10-26(25(35)21-24)37-32(45)30(23-11-14-34(4,5)15-12-23)39-31(44)27-13-16-36-42(27)8-2;1-6-29(43)38-31(34(46)41-19-17-40(5)18-20-41)23(4)25-13-14-27(26(35)21-25)37-33(45)30(22(3)24-11-9-8-10-12-24)39-32(44)28-15-16-36-42(28)7-2/h11-14,19-23,30-31H,6-10,15-18H2,1-5H3,(H,40,46)(H,41,45)(H,42,48);13-16,21-23,25,30-31H,6-12,17-20H2,1-5H3,(H,37,45)(H,38,43)(H,39,44);9-10,13,16,21-23,29-30H,7-8,11-12,14-15,17-20H2,1-6H3,(H,37,45)(H,38,43)(H,39,44);13-16,21-24,30-31H,6-12,17-20H2,1-5H3,(H,37,45)(H,38,43)(H,39,44)/t21?,22-,23?,30+,31-;22-,23-,30+,31+;22-,29+,30-;22-,23-,30?,31+/m0100/s1
InChIKeySVAPPBCRZWIUKG-AYMVDZOZSA-N
XLogP14.87
TPSA528.21 Ų
H-Bond Donors12
H-Bond Acceptors29
Rotatable Bonds48
Heavy Atoms188
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002624.24
LogP ≤ 514.87
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1029

Analyze N-[(3S)-3-cyclohexyl-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxobutan-2-yl]-2-ethylpyrazole-3-carboxamide;N-[(2S,3R)-3-cyclohexyloxy-1-[2-fluoro-4-[(2R,3S)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxobutan-2-yl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-(4,4-dimethylcyclohexyl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide with MolForge

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Related Compounds

6-(5-aminopyridin-3-yl)-N-[3-[5-[[4-[[6-[5-(methylamino)pyridin-3-yl]pyridine-2-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]methyl]pyridin-2-yl]-1-[[6-[1-methyl-4-[[6-[5-(2,2,2-trifluoroethoxy)pyridin-3-yl]pyridine-2-carbonyl]amino]pyrazol-3-yl]pyridin-2-yl]methyl]pyrazol-4-yl]pyridine-2-carboxamide
CID 134453065
N-cyclohexyl-4-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]benzamide;N-(3,3-diphenylpropyl)-4-[5-pyridin-3-yl-3-(trifluoromethyl)pyrazol-1-yl]benzamide;N-hexyl-4-[5-pyridin-3-yl-3-(trifluoromethyl)pyrazol-1-yl]benzamide;N-methyl-N-pyridin-4-yl-4-[5-pyridin-3-yl-3-(trifluoromethyl)pyrazol-1-yl]benzamide;4-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]benzamide
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(2S)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-5-(6-methoxy-3-pyridinyl)-2-(4-methylcyclohexyl)-4-oxopentanamide;(2S)-2-(4,4-dimethylcyclohexyl)-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-[1-(4-fluorophenyl)ethyl]-4-oxobutanamide;2-[2-(2-ethylpyrazol-3-yl)-2-oxoethyl]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-3-phenylpentanamide
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(2S)-2-[(1S)-1-cyclohexylethyl]-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-5-(6-methoxy-3-pyridinyl)-4-oxopentanamide;(2S)-2-[(1S)-1-cyclohexylethyl]-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;N-[(3S,4R)-4-cyclohexyloxy-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-oxopentan-3-yl]-2-ethylpyrazole-3-carboxamide;N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-[1-(4-fluorophenyl)ethyl]-4-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanamide
CID 157450549
CID 157894476
CID 157894476
6-(5-fluoro-3-pyridinyl)-N-[1-(oxetan-3-yl)-3-pyridin-2-ylpyrazol-4-yl]pyridine-2-carboxamide;N-[1-(oxetan-3-yl)-3-pyridin-2-ylpyrazol-4-yl]-6-(5-propan-2-yloxy-3-pyridinyl)pyridine-2-carboxamide;N-[1-(oxetan-3-yl)-3-pyridin-2-ylpyrazol-4-yl]-6-[5-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxamide
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CID 159495054
CID 159495054
(4R)-4-[3-[3-(2-cyclopropylacetyl)phenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;3-fluoro-5-[2-[(1S)-1-[[2-(5-fluoro-1H-indol-3-yl)acetyl]amino]-2-(3-fluoro-5-methylphenyl)ethyl]-3-pyridinyl]-N-methylbenzamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(6-methoxy-3-pyridinyl)-2-pyridinyl]ethyl]acetamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-fluoro-3-methylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
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CID 160065554

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-cyclohexyl-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxobutan-2-yl]-2-ethylpyrazole-3-carboxamide;N-[(2S,3R)-3-cyclohexyloxy-1-[2-fluoro-4-[(2R,3S)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxobutan-2-yl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-(4,4-dimethylcyclohexyl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?
The IUPAC name of N-[(3S)-3-cyclohexyl-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxobutan-2-yl]-2-ethylpyrazole-3-carboxamide;N-[(2S,3R)-3-cyclohexyloxy-1-[2-fluoro-4-[(2R,3S)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxobutan-2-yl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-(4,4-dimethylcyclohexyl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide (CID 167667297) is N-[(3S)-3-cyclohexyl-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxobutan-2-yl]-2-ethylpyrazole-3-carboxamide;N-[(2S,3R)-3-cyclohexyloxy-1-[2-fluoro-4-[(2R,3S)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxobutan-2-yl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-(4,4-dimethylcyclohexyl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(3S)-3-cyclohexyl-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxobutan-2-yl]-2-ethylpyrazole-3-carboxamide;N-[(2S,3R)-3-cyclohexyloxy-1-[2-fluoro-4-[(2R,3S)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxobutan-2-yl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-(4,4-dimethylcyclohexyl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?
The canonical SMILES for N-[(3S)-3-cyclohexyl-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxobutan-2-yl]-2-ethylpyrazole-3-carboxamide;N-[(2S,3R)-3-cyclohexyloxy-1-[2-fluoro-4-[(2R,3S)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxobutan-2-yl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-(4,4-dimethylcyclohexyl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide is CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)C(NC(=O)c2ccnn2CC)[C@@H](C)C2CCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2ccc(OC)nc2)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCC(C)(C)CC2)c(F)c1.CCC(=O)N[C@H](C(=O)N1CCN(C)CC1)[C@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)[C@@H](C)OC2CCCCC2)c(F)c1.
What is the InChIKey of N-[(3S)-3-cyclohexyl-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxobutan-2-yl]-2-ethylpyrazole-3-carboxamide;N-[(2S,3R)-3-cyclohexyloxy-1-[2-fluoro-4-[(2R,3S)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxobutan-2-yl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-(4,4-dimethylcyclohexyl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?
The InChIKey is SVAPPBCRZWIUKG-AYMVDZOZSA-N. The full InChI is InChI=1S/C35H47F3N6O5.C34H50FN7O5.2C34H50FN7O4/c1-6-28(45)41-30(33(47)44-17-15-43(4)16-18-44)22(3)24-11-13-27(26(36)19-24)40-32(46)31(23-9-7-21(2)8-10-23)42-34(48)35(37,38)25-12-14-29(49-5)39-20-25;1-6-29(43)38-30(34(46)41-19-17-40(5)18-20-41)22(3)24-13-14-27(26(35)21-24)37-33(45)31(23(4)47-25-11-9-8-10-12-25)39-32(44)28-15-16-36-42(28)7-2;1-7-28(43)38-29(33(46)41-19-17-40(6)18-20-41)22(3)24-9-10-26(25(35)21-24)37-32(45)30(23-11-14-34(4,5)15-12-23)39-31(44)27-13-16-36-42(27)8-2;1-6-29(43)38-31(34(46)41-19-17-40(5)18-20-41)23(4)25-13-14-27(26(35)21-25)37-33(45)30(22(3)24-11-9-8-10-12-24)39-32(44)28-15-16-36-42(28)7-2/h11-14,19-23,30-31H,6-10,15-18H2,1-5H3,(H,40,46)(H,41,45)(H,42,48);13-16,21-23,25,30-31H,6-12,17-20H2,1-5H3,(H,37,45)(H,38,43)(H,39,44);9-10,13,16,21-23,29-30H,7-8,11-12,14-15,17-20H2,1-6H3,(H,37,45)(H,38,43)(H,39,44);13-16,21-24,30-31H,6-12,17-20H2,1-5H3,(H,37,45)(H,38,43)(H,39,44)/t21?,22-,23?,30+,31-;22-,23-,30+,31+;22-,29+,30-;22-,23-,30?,31+/m0100/s1.
What are the key properties of N-[(3S)-3-cyclohexyl-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxobutan-2-yl]-2-ethylpyrazole-3-carboxamide;N-[(2S,3R)-3-cyclohexyloxy-1-[2-fluoro-4-[(2R,3S)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxobutan-2-yl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-(4,4-dimethylcyclohexyl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?
N-[(3S)-3-cyclohexyl-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxobutan-2-yl]-2-ethylpyrazole-3-carboxamide;N-[(2S,3R)-3-cyclohexyloxy-1-[2-fluoro-4-[(2R,3S)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxobutan-2-yl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-(4,4-dimethylcyclohexyl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide has a molecular weight of 2624.24 g/mol, XLogP of 14.87, 48 rotatable bonds, 12 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-cyclohexyl-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxobutan-2-yl]-2-ethylpyrazole-3-carboxamide;N-[(2S,3R)-3-cyclohexyloxy-1-[2-fluoro-4-[(2R,3S)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxobutan-2-yl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-(4,4-dimethylcyclohexyl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 167667297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).