N-[(1S)-1-[3-(difluoromethylidene)cyclopentyl]-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

C32H42F3N7O4 — CID 177144549

About N-[(1S)-1-[3-(difluoromethylidene)cyclopentyl]-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-[(1S)-1-[3-(difluoromethylidene)cyclopentyl]-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 177144549) has the molecular formula C32H42F3N7O4 and a molecular weight of 645.73 g/mol. Its IUPAC name is N-[(1S)-1-[3-(difluoromethylidene)cyclopentyl]-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 Name: N-[(1S)-1-[3-(difluoromethylidene)cyclopentyl]-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: 177144549
• Molecular Formula: C32H42F3N7O4
• Molecular Weight: 645.73 g/mol
• Exact Mass: 645.33
• IUPAC Name: N-[(1S)-1-[3-(difluoromethylidene)cyclopentyl]-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
• SMILES: CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCC(=C(F)F)C2)c(F)c1
• InChI: InChI=1S/C32H42F3N7O4/c1-5-26(43)38-27(32(46)41-15-13-40(4)14-16-41)19(3)20-9-10-24(23(33)18-20)37-31(45)28(21-7-8-22(17-21)29(34)35)39-30(44)25-11-12-36-42(25)6-2/h9-12,18-19,21,27-28H,5-8,13-17H2,1-4H3,(H,37,45)(H,38,43)(H,39,44)/t19-,21?,27+,28-/m0/s1
• InChIKey: AUCPMPZAOOWKSO-KZFYJUQGSA-N
• XLogP: 3.50
• TPSA: 128.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.73
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-(difluoromethylidene)cyclopentyl]-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-[(1S)-1-[3-(difluoromethylidene)cyclopentyl]-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 177144549) is N-[(1S)-1-[3-(difluoromethylidene)cyclopentyl]-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-[(1S)-1-[3-(difluoromethylidene)cyclopentyl]-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-[(1S)-1-[3-(difluoromethylidene)cyclopentyl]-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@@H](NC(=O)c2ccnn2CC)C2CCC(=C(F)F)C2)c(F)c1.

What is the InChIKey of N-[(1S)-1-[3-(difluoromethylidene)cyclopentyl]-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 AUCPMPZAOOWKSO-KZFYJUQGSA-N. The full InChI is InChI=1S/C32H42F3N7O4/c1-5-26(43)38-27(32(46)41-15-13-40(4)14-16-41)19(3)20-9-10-24(23(33)18-20)37-31(45)28(21-7-8-22(17-21)29(34)35)39-30(44)25-11-12-36-42(25)6-2/h9-12,18-19,21,27-28H,5-8,13-17H2,1-4H3,(H,37,45)(H,38,43)(H,39,44)/t19-,21?,27+,28-/m0/s1.

What are the key properties of N-[(1S)-1-[3-(difluoromethylidene)cyclopentyl]-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-[(1S)-1-[3-(difluoromethylidene)cyclopentyl]-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 645.73 g/mol, XLogP of 3.50, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-(difluoromethylidene)cyclopentyl]-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 177144549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).