2-ethyl-N-[(2S,3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]pyrazole-3-carboxamide

C₃₄H₄₄FN₇O₄ — CID 154618143

About 2-ethyl-N-[(2S,3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]pyrazole-3-carboxamide

2-ethyl-N-[(2S,3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]pyrazole-3-carboxamide (PubChem CID 154618143) has the molecular formula C₃₄H₄₄FN₇O₄ and a molecular weight of 633.77 g/mol. Its IUPAC name is 2-ethyl-N-[(2S,3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 2-ethyl-N-[(2S,3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]pyrazole-3-carboxamide
• PubChem CID: 154618143
• Molecular Formula: C₃₄H₄₄FN₇O₄
• Molecular Weight: 633.77 g/mol
• Exact Mass: 633.34
• IUPAC Name: 2-ethyl-N-[(2S,3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]pyrazole-3-carboxamide
• SMILES: CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)[C@@H](C)c2ccccc2)c(F)c1
• InChI: InChI=1S/C34H44FN7O4/c1-6-29(43)38-31(34(46)41-19-17-40(5)18-20-41)23(4)25-13-14-27(26(35)21-25)37-33(45)30(22(3)24-11-9-8-10-12-24)39-32(44)28-15-16-36-42(28)7-2/h8-16,21-23,30-31H,6-7,17-20H2,1-5H3,(H,37,45)(H,38,43)(H,39,44)/t22-,23-,30-,31+/m0/s1
• InChIKey: CWBQEMIEWPMQCB-IQZBKQQSSA-N
• XLogP: 3.36
• TPSA: 128.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.77
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[(2S,3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]pyrazole-3-carboxamide?

The IUPAC name of 2-ethyl-N-[(2S,3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]pyrazole-3-carboxamide (CID 154618143) is 2-ethyl-N-[(2S,3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]pyrazole-3-carboxamide.

What is the SMILES notation for 2-ethyl-N-[(2S,3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]pyrazole-3-carboxamide?

The canonical SMILES for 2-ethyl-N-[(2S,3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]pyrazole-3-carboxamide is CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)[C@@H](C)c2ccccc2)c(F)c1.

What is the InChIKey of 2-ethyl-N-[(2S,3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]pyrazole-3-carboxamide?

The InChIKey is CWBQEMIEWPMQCB-IQZBKQQSSA-N. The full InChI is InChI=1S/C34H44FN7O4/c1-6-29(43)38-31(34(46)41-19-17-40(5)18-20-41)23(4)25-13-14-27(26(35)21-25)37-33(45)30(22(3)24-11-9-8-10-12-24)39-32(44)28-15-16-36-42(28)7-2/h8-16,21-23,30-31H,6-7,17-20H2,1-5H3,(H,37,45)(H,38,43)(H,39,44)/t22-,23-,30-,31+/m0/s1.

What are the key properties of 2-ethyl-N-[(2S,3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]pyrazole-3-carboxamide?

2-ethyl-N-[(2S,3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]pyrazole-3-carboxamide has a molecular weight of 633.77 g/mol, XLogP of 3.36, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-N-[(2S,3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 154618143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154618143 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.