N-[(3S)-3-[4-[[(2S)-2-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-ylidene]propanamide

C34H41F5N6O5 — CID 155035642

About N-[(3S)-3-[4-[[(2S)-2-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-ylidene]propanamide

N-[(3S)-3-[4-[[(2S)-2-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-ylidene]propanamide (PubChem CID 155035642) has the molecular formula C34H41F5N6O5 and a molecular weight of 708.73 g/mol. Its IUPAC name is N-[(3S)-3-[4-[[(2S)-2-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-ylidene]propanamide.

Molecular Properties

• Compound Name: N-[(3S)-3-[4-[[(2S)-2-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-ylidene]propanamide
• PubChem CID: 155035642
• Molecular Formula: C34H41F5N6O5
• Molecular Weight: 708.73 g/mol
• Exact Mass: 708.31
• IUPAC Name: N-[(3S)-3-[4-[[(2S)-2-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-ylidene]propanamide
• SMILES: CCC(=O)/N=C(\C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2ccc(OC)nc2)C2CCC(F)(F)CC2)c(F)c1
• InChI: InChI=1S/C34H41F5N6O5/c1-5-26(46)42-28(31(48)45-16-14-44(3)15-17-45)20(2)22-6-8-25(24(35)18-22)41-30(47)29(21-10-12-33(36,37)13-11-21)43-32(49)34(38,39)23-7-9-27(50-4)40-19-23/h6-9,18-21,29H,5,10-17H2,1-4H3,(H,41,47)(H,43,49)/b42-28-/t20-,29-/m0/s1
• InChIKey: KSBYZHMRGAEZCA-FTWABRQKSA-N
• XLogP: 4.53
• TPSA: 133.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	708.73
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-[4-[[(2S)-2-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-ylidene]propanamide?

The IUPAC name of N-[(3S)-3-[4-[[(2S)-2-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-ylidene]propanamide (CID 155035642) is N-[(3S)-3-[4-[[(2S)-2-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-ylidene]propanamide.

What is the SMILES notation for N-[(3S)-3-[4-[[(2S)-2-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-ylidene]propanamide?

The canonical SMILES for N-[(3S)-3-[4-[[(2S)-2-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-ylidene]propanamide is CCC(=O)/N=C(\C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2ccc(OC)nc2)C2CCC(F)(F)CC2)c(F)c1.

What is the InChIKey of N-[(3S)-3-[4-[[(2S)-2-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-ylidene]propanamide?

The InChIKey is KSBYZHMRGAEZCA-FTWABRQKSA-N. The full InChI is InChI=1S/C34H41F5N6O5/c1-5-26(46)42-28(31(48)45-16-14-44(3)15-17-45)20(2)22-6-8-25(24(35)18-22)41-30(47)29(21-10-12-33(36,37)13-11-21)43-32(49)34(38,39)23-7-9-27(50-4)40-19-23/h6-9,18-21,29H,5,10-17H2,1-4H3,(H,41,47)(H,43,49)/b42-28-/t20-,29-/m0/s1.

What are the key properties of N-[(3S)-3-[4-[[(2S)-2-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-ylidene]propanamide?

N-[(3S)-3-[4-[[(2S)-2-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-ylidene]propanamide has a molecular weight of 708.73 g/mol, XLogP of 4.53, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-3-[4-[[(2S)-2-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-ylidene]propanamide is sourced from PubChem (CID 155035642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).