N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]-2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetamide

C31H40F3N5O4 — CID 155036078

About N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]-2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetamide

N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]-2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetamide (PubChem CID 155036078) has the molecular formula C31H40F3N5O4 and a molecular weight of 603.69 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]-2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]-2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetamide
• PubChem CID: 155036078
• Molecular Formula: C31H40F3N5O4
• Molecular Weight: 603.69 g/mol
• Exact Mass: 603.30
• IUPAC Name: N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]-2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetamide
• SMILES: COc1ccc(C(F)(F)C(=O)N[C@H](C(=O)Nc2ccc([C@H](C)CC(=O)N3CCN(C)CC3)cc2F)C2CCCCC2)cn1
• InChI: InChI=1S/C31H40F3N5O4/c1-20(17-27(40)39-15-13-38(2)14-16-39)22-9-11-25(24(32)18-22)36-29(41)28(21-7-5-4-6-8-21)37-30(42)31(33,34)23-10-12-26(43-3)35-19-23/h9-12,18-21,28H,4-8,13-17H2,1-3H3,(H,36,41)(H,37,42)/t20-,28+/m1/s1
• InChIKey: PELUWXZHQSECTK-NGOKVRLYSA-N
• XLogP: 4.29
• TPSA: 103.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.69
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]-2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetamide?

The IUPAC name of N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]-2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetamide (CID 155036078) is N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]-2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetamide.

What is the SMILES notation for N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]-2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetamide?

The canonical SMILES for N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]-2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetamide is COc1ccc(C(F)(F)C(=O)N[C@H](C(=O)Nc2ccc([C@H](C)CC(=O)N3CCN(C)CC3)cc2F)C2CCCCC2)cn1.

What is the InChIKey of N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]-2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetamide?

The InChIKey is PELUWXZHQSECTK-NGOKVRLYSA-N. The full InChI is InChI=1S/C31H40F3N5O4/c1-20(17-27(40)39-15-13-38(2)14-16-39)22-9-11-25(24(32)18-22)36-29(41)28(21-7-5-4-6-8-21)37-30(42)31(33,34)23-10-12-26(43-3)35-19-23/h9-12,18-21,28H,4-8,13-17H2,1-3H3,(H,36,41)(H,37,42)/t20-,28+/m1/s1.

What are the key properties of N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]-2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetamide?

N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]-2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetamide has a molecular weight of 603.69 g/mol, XLogP of 4.29, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]-2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetamide is sourced from PubChem (CID 155036078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).