N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-4-oxopentanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]thiadiazole-5-carboxamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(pyrido[3,4-d]pyrimidin-4-ylamino)propyl]phenyl]-4-oxobutanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]thiadiazole-5-carboxamide

C141H179F6N33O16S2 — CID 167651537

IUPACN-[(2R)-3-[4-[[(2S)-2-cyclohexyl-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-4-oxopentanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]thiadiazole-5-carboxamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(pyrido[3,4-d]pyrimidin-4-ylamino)propyl]phenyl]-4-oxobutanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]thiadiazole-5-carboxamide
SMILESCCn1nccc1C(=O)CC(C(=O)Nc1ccc(C[C@@H](NC(=O)c2cnns2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.CCn1nccc1C(=O)C[C@H](C(=O)Nc1ccc(C[C@@H](NC(=O)c2ccnn2C2CCN(C)CC2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.CCn1nccc1C(=O)C[C@H](C(=O)Nc1ccc(C[C@@H](Nc2ncnc3cnccc23)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.COc1ccc(C(F)(F)C(=O)C[C@H](C(=O)Nc2ccc(C[C@@H](NC(=O)c3cnns3)C(=O)N3CCN(C)CC3)cc2F)C2CCCCC2)cn1
InChIInChI=1S/C39H54FN9O4.C36H44FN9O3.C34H40F3N7O5S.C32H41FN8O4S/c1-4-48-34(12-16-41-48)36(50)26-30(28-8-6-5-7-9-28)37(51)43-32-11-10-27(24-31(32)40)25-33(39(53)47-22-20-46(3)21-23-47)44-38(52)35-13-17-42-49(35)29-14-18-45(2)19-15-29;1-3-46-32(12-14-41-46)33(47)21-27(25-7-5-4-6-8-25)35(48)43-29-10-9-24(19-28(29)37)20-30(36(49)45-17-15-44(2)16-18-45)42-34-26-11-13-38-22-31(26)39-23-40-34;1-43-12-14-44(15-13-43)33(48)27(41-32(47)28-20-39-42-50-28)17-21-8-10-26(25(35)16-21)40-31(46)24(22-6-4-3-5-7-22)18-29(45)34(36,37)23-9-11-30(49-2)38-19-23;1-3-41-27(11-12-35-41)28(42)19-23(22-7-5-4-6-8-22)30(43)36-25-10-9-21(17-24(25)33)18-26(37-31(44)29-20-34-38-46-29)32(45)40-15-13-39(2)14-16-40/h10-13,16-17,24,28-30,33H,4-9,14-15,18-23,25-26H2,1-3H3,(H,43,51)(H,44,52);9-14,19,22-23,25,27,30H,3-8,15-18,20-21H2,1-2H3,(H,43,48)(H,39,40,42);8-11,16,19-20,22,24,27H,3-7,12-15,17-18H2,1-2H3,(H,40,46)(H,41,47);9-12,17,20,22-23,26H,3-8,13-16,18-19H2,1-2H3,(H,36,43)(H,37,44)/t30-,33+;27-,30+;24-,27+;23?,26-/m0001/s1
InChIKeyQQMSQSHAMJYPNR-DPFNIYSOSA-N
MW2770.32 g/mol
LogP16.11
Rot. Bonds50

About N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-4-oxopentanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]thiadiazole-5-carboxamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(pyrido[3,4-d]pyrimidin-4-ylamino)propyl]phenyl]-4-oxobutanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]thiadiazole-5-carboxamide

N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-4-oxopentanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]thiadiazole-5-carboxamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(pyrido[3,4-d]pyrimidin-4-ylamino)propyl]phenyl]-4-oxobutanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]thiadiazole-5-carboxamide (PubChem CID 167651537) has the molecular formula C141H179F6N33O16S2 and a molecular weight of 2770.32 g/mol. Its IUPAC name is N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-4-oxopentanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]thiadiazole-5-carboxamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(pyrido[3,4-d]pyrimidin-4-ylamino)propyl]phenyl]-4-oxobutanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]thiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2R)-3-[4-[[(2S)-2-cyclohexyl-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-4-oxopentanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]thiadiazole-5-carboxamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(pyrido[3,4-d]pyrimidin-4-ylamino)propyl]phenyl]-4-oxobutanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]thiadiazole-5-carboxamide
PubChem CID167651537
Molecular FormulaC141H179F6N33O16S2
Molecular Weight2770.32 g/mol
Exact Mass2768.36
IUPAC NameN-[(2R)-3-[4-[[(2S)-2-cyclohexyl-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-4-oxopentanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]thiadiazole-5-carboxamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(pyrido[3,4-d]pyrimidin-4-ylamino)propyl]phenyl]-4-oxobutanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]thiadiazole-5-carboxamide
SMILESCCn1nccc1C(=O)CC(C(=O)Nc1ccc(C[C@@H](NC(=O)c2cnns2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.CCn1nccc1C(=O)C[C@H](C(=O)Nc1ccc(C[C@@H](NC(=O)c2ccnn2C2CCN(C)CC2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.CCn1nccc1C(=O)C[C@H](C(=O)Nc1ccc(C[C@@H](Nc2ncnc3cnccc23)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.COc1ccc(C(F)(F)C(=O)C[C@H](C(=O)Nc2ccc(C[C@@H](NC(=O)c3cnns3)C(=O)N3CCN(C)CC3)cc2F)C2CCCCC2)cn1
InChIInChI=1S/C39H54FN9O4.C36H44FN9O3.C34H40F3N7O5S.C32H41FN8O4S/c1-4-48-34(12-16-41-48)36(50)26-30(28-8-6-5-7-9-28)37(51)43-32-11-10-27(24-31(32)40)25-33(39(53)47-22-20-46(3)21-23-47)44-38(52)35-13-17-42-49(35)29-14-18-45(2)19-15-29;1-3-46-32(12-14-41-46)33(47)21-27(25-7-5-4-6-8-25)35(48)43-29-10-9-24(19-28(29)37)20-30(36(49)45-17-15-44(2)16-18-45)42-34-26-11-13-38-22-31(26)39-23-40-34;1-43-12-14-44(15-13-43)33(48)27(41-32(47)28-20-39-42-50-28)17-21-8-10-26(25(35)16-21)40-31(46)24(22-6-4-3-5-7-22)18-29(45)34(36,37)23-9-11-30(49-2)38-19-23;1-3-41-27(11-12-35-41)28(42)19-23(22-7-5-4-6-8-22)30(43)36-25-10-9-21(17-24(25)33)18-26(37-31(44)29-20-34-38-46-29)32(45)40-15-13-39(2)14-16-40/h10-13,16-17,24,28-30,33H,4-9,14-15,18-23,25-26H2,1-3H3,(H,43,51)(H,44,52);9-14,19,22-23,25,27,30H,3-8,15-18,20-21H2,1-2H3,(H,43,48)(H,39,40,42);8-11,16,19-20,22,24,27H,3-7,12-15,17-18H2,1-2H3,(H,40,46)(H,41,47);9-12,17,20,22-23,26H,3-8,13-16,18-19H2,1-2H3,(H,36,43)(H,37,44)/t30-,33+;27-,30+;24-,27+;23?,26-/m0001/s1
InChIKeyQQMSQSHAMJYPNR-DPFNIYSOSA-N
XLogP16.11
TPSA565.08 Ų
H-Bond Donors8
H-Bond Acceptors40
Rotatable Bonds50
Heavy Atoms198
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002770.32
LogP ≤ 516.11
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1040

Analyze N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-4-oxopentanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]thiadiazole-5-carboxamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(pyrido[3,4-d]pyrimidin-4-ylamino)propyl]phenyl]-4-oxobutanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]thiadiazole-5-carboxamide with MolForge

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Related Compounds

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CID 157812885
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N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-4-oxopentanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide;2-(cyclopropylmethyl)-N-[(2R,3S)-3-[3-fluoro-4-[[(2S)-2-(4-methylcyclohexyl)-4-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanoyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[3-fluoro-4-[[(2S)-2-(4-methylcyclohexyl)-4-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanoyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
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N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]thiadiazole-5-carboxamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]thiadiazole-5-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-2-[[2-(1-methylpiperidin-4-yl)pyrazole-3-carbonyl]amino]-3-oxopropyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(pyrido[3,4-d]pyrimidin-4-ylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
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CID 159495054
CID 159495054
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N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-4-oxopentanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2-thiazole-4-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 161080366
N-[(1S)-1-[8-[1-(cyanomethyl)pyrazol-4-yl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-[8-(5-fluoro-2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[8-(3-methyl-2-oxobutyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[1-oxo-2-phenyl-8-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 161081322
8-[[2-(Cyclopenten-1-yl)furan-3-yl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one;6-(1-methylpiperidin-2-yl)-8-[(1-pyridin-4-ylimidazol-2-yl)methyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-2-(4-pyrrolidin-3-ylanilino)-8-[(2-pyrrolidin-3-ylpyrazol-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-phenylethenyl)-2-(4-piperidin-4-ylanilino)-8-[[3-(1,3-thiazol-2-yl)imidazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one
CID 161218983

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-4-oxopentanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]thiadiazole-5-carboxamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(pyrido[3,4-d]pyrimidin-4-ylamino)propyl]phenyl]-4-oxobutanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]thiadiazole-5-carboxamide?
The IUPAC name of N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-4-oxopentanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]thiadiazole-5-carboxamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(pyrido[3,4-d]pyrimidin-4-ylamino)propyl]phenyl]-4-oxobutanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]thiadiazole-5-carboxamide (CID 167651537) is N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-4-oxopentanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]thiadiazole-5-carboxamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(pyrido[3,4-d]pyrimidin-4-ylamino)propyl]phenyl]-4-oxobutanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]thiadiazole-5-carboxamide.
What is the SMILES notation for N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-4-oxopentanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]thiadiazole-5-carboxamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(pyrido[3,4-d]pyrimidin-4-ylamino)propyl]phenyl]-4-oxobutanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]thiadiazole-5-carboxamide?
The canonical SMILES for N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-4-oxopentanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]thiadiazole-5-carboxamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(pyrido[3,4-d]pyrimidin-4-ylamino)propyl]phenyl]-4-oxobutanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]thiadiazole-5-carboxamide is CCn1nccc1C(=O)CC(C(=O)Nc1ccc(C[C@@H](NC(=O)c2cnns2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.CCn1nccc1C(=O)C[C@H](C(=O)Nc1ccc(C[C@@H](NC(=O)c2ccnn2C2CCN(C)CC2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.CCn1nccc1C(=O)C[C@H](C(=O)Nc1ccc(C[C@@H](Nc2ncnc3cnccc23)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.COc1ccc(C(F)(F)C(=O)C[C@H](C(=O)Nc2ccc(C[C@@H](NC(=O)c3cnns3)C(=O)N3CCN(C)CC3)cc2F)C2CCCCC2)cn1.
What is the InChIKey of N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-4-oxopentanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]thiadiazole-5-carboxamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(pyrido[3,4-d]pyrimidin-4-ylamino)propyl]phenyl]-4-oxobutanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]thiadiazole-5-carboxamide?
The InChIKey is QQMSQSHAMJYPNR-DPFNIYSOSA-N. The full InChI is InChI=1S/C39H54FN9O4.C36H44FN9O3.C34H40F3N7O5S.C32H41FN8O4S/c1-4-48-34(12-16-41-48)36(50)26-30(28-8-6-5-7-9-28)37(51)43-32-11-10-27(24-31(32)40)25-33(39(53)47-22-20-46(3)21-23-47)44-38(52)35-13-17-42-49(35)29-14-18-45(2)19-15-29;1-3-46-32(12-14-41-46)33(47)21-27(25-7-5-4-6-8-25)35(48)43-29-10-9-24(19-28(29)37)20-30(36(49)45-17-15-44(2)16-18-45)42-34-26-11-13-38-22-31(26)39-23-40-34;1-43-12-14-44(15-13-43)33(48)27(41-32(47)28-20-39-42-50-28)17-21-8-10-26(25(35)16-21)40-31(46)24(22-6-4-3-5-7-22)18-29(45)34(36,37)23-9-11-30(49-2)38-19-23;1-3-41-27(11-12-35-41)28(42)19-23(22-7-5-4-6-8-22)30(43)36-25-10-9-21(17-24(25)33)18-26(37-31(44)29-20-34-38-46-29)32(45)40-15-13-39(2)14-16-40/h10-13,16-17,24,28-30,33H,4-9,14-15,18-23,25-26H2,1-3H3,(H,43,51)(H,44,52);9-14,19,22-23,25,27,30H,3-8,15-18,20-21H2,1-2H3,(H,43,48)(H,39,40,42);8-11,16,19-20,22,24,27H,3-7,12-15,17-18H2,1-2H3,(H,40,46)(H,41,47);9-12,17,20,22-23,26H,3-8,13-16,18-19H2,1-2H3,(H,36,43)(H,37,44)/t30-,33+;27-,30+;24-,27+;23?,26-/m0001/s1.
What are the key properties of N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-4-oxopentanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]thiadiazole-5-carboxamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(pyrido[3,4-d]pyrimidin-4-ylamino)propyl]phenyl]-4-oxobutanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]thiadiazole-5-carboxamide?
N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-4-oxopentanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]thiadiazole-5-carboxamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(pyrido[3,4-d]pyrimidin-4-ylamino)propyl]phenyl]-4-oxobutanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]thiadiazole-5-carboxamide has a molecular weight of 2770.32 g/mol, XLogP of 16.11, 50 rotatable bonds, 8 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-4-oxopentanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]thiadiazole-5-carboxamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(pyrido[3,4-d]pyrimidin-4-ylamino)propyl]phenyl]-4-oxobutanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]thiadiazole-5-carboxamide is sourced from PubChem (CID 167651537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).