N-[(2R,3S)-3-[4-[[(2S)-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-2-(4-methylcyclohexyl)-4-oxopentanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2-thiazole-4-carboxamide

C37H45F3N6O5S — CID 161426917

About N-[(2R,3S)-3-[4-[[(2S)-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-2-(4-methylcyclohexyl)-4-oxopentanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2-thiazole-4-carboxamide

N-[(2R,3S)-3-[4-[[(2S)-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-2-(4-methylcyclohexyl)-4-oxopentanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2-thiazole-4-carboxamide (PubChem CID 161426917) has the molecular formula C37H45F3N6O5S and a molecular weight of 742.87 g/mol. Its IUPAC name is N-[(2R,3S)-3-[4-[[(2S)-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-2-(4-methylcyclohexyl)-4-oxopentanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2R,3S)-3-[4-[[(2S)-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-2-(4-methylcyclohexyl)-4-oxopentanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2-thiazole-4-carboxamide
• PubChem CID: 161426917
• Molecular Formula: C37H45F3N6O5S
• Molecular Weight: 742.87 g/mol
• Exact Mass: 742.31
• IUPAC Name: N-[(2R,3S)-3-[4-[[(2S)-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-2-(4-methylcyclohexyl)-4-oxopentanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2-thiazole-4-carboxamide
• SMILES: COc1ccc(C(F)(F)C(=O)C[C@H](C(=O)Nc2ccc([C@H](C)[C@@H](NC(=O)c3cnsc3)C(=O)N3CCN(C)CC3)cc2F)C2CCC(C)CC2)cn1
• InChI: InChI=1S/C37H45F3N6O5S/c1-22-5-7-24(8-6-22)28(18-31(47)37(39,40)27-10-12-32(51-4)41-20-27)35(49)43-30-11-9-25(17-29(30)38)23(2)33(44-34(48)26-19-42-52-21-26)36(50)46-15-13-45(3)14-16-46/h9-12,17,19-24,28,33H,5-8,13-16,18H2,1-4H3,(H,43,49)(H,44,48)/t22?,23-,24?,28-,33+/m0/s1
• InChIKey: MNCJBNVLVPTWIL-DIEGRTEASA-N
• XLogP: 5.49
• TPSA: 133.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.87
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-[4-[[(2S)-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-2-(4-methylcyclohexyl)-4-oxopentanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2-thiazole-4-carboxamide?

The IUPAC name of N-[(2R,3S)-3-[4-[[(2S)-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-2-(4-methylcyclohexyl)-4-oxopentanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2-thiazole-4-carboxamide (CID 161426917) is N-[(2R,3S)-3-[4-[[(2S)-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-2-(4-methylcyclohexyl)-4-oxopentanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2-thiazole-4-carboxamide.

What is the SMILES notation for N-[(2R,3S)-3-[4-[[(2S)-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-2-(4-methylcyclohexyl)-4-oxopentanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2-thiazole-4-carboxamide?

The canonical SMILES for N-[(2R,3S)-3-[4-[[(2S)-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-2-(4-methylcyclohexyl)-4-oxopentanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2-thiazole-4-carboxamide is COc1ccc(C(F)(F)C(=O)C[C@H](C(=O)Nc2ccc([C@H](C)[C@@H](NC(=O)c3cnsc3)C(=O)N3CCN(C)CC3)cc2F)C2CCC(C)CC2)cn1.

What is the InChIKey of N-[(2R,3S)-3-[4-[[(2S)-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-2-(4-methylcyclohexyl)-4-oxopentanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2-thiazole-4-carboxamide?

The InChIKey is MNCJBNVLVPTWIL-DIEGRTEASA-N. The full InChI is InChI=1S/C37H45F3N6O5S/c1-22-5-7-24(8-6-22)28(18-31(47)37(39,40)27-10-12-32(51-4)41-20-27)35(49)43-30-11-9-25(17-29(30)38)23(2)33(44-34(48)26-19-42-52-21-26)36(50)46-15-13-45(3)14-16-46/h9-12,17,19-24,28,33H,5-8,13-16,18H2,1-4H3,(H,43,49)(H,44,48)/t22?,23-,24?,28-,33+/m0/s1.

What are the key properties of N-[(2R,3S)-3-[4-[[(2S)-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-2-(4-methylcyclohexyl)-4-oxopentanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2-thiazole-4-carboxamide?

N-[(2R,3S)-3-[4-[[(2S)-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-2-(4-methylcyclohexyl)-4-oxopentanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2-thiazole-4-carboxamide has a molecular weight of 742.87 g/mol, XLogP of 5.49, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S)-3-[4-[[(2S)-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-2-(4-methylcyclohexyl)-4-oxopentanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 161426917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).