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

C34H43F2N7O4 — CID 154677630

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

2-ethyl-N-[(3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-(4-fluorophenyl)-1-oxobutan-2-yl]pyrazole-3-carboxamide (PubChem CID 154677630) has the molecular formula C34H43F2N7O4 and a molecular weight of 651.76 g/mol. Its IUPAC name is 2-ethyl-N-[(3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-(4-fluorophenyl)-1-oxobutan-2-yl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 2-ethyl-N-[(3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-(4-fluorophenyl)-1-oxobutan-2-yl]pyrazole-3-carboxamide
• PubChem CID: 154677630
• Molecular Formula: C34H43F2N7O4
• Molecular Weight: 651.76 g/mol
• Exact Mass: 651.33
• IUPAC Name: 2-ethyl-N-[(3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-(4-fluorophenyl)-1-oxobutan-2-yl]pyrazole-3-carboxamide
• SMILES: CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)C(NC(=O)c2ccnn2CC)[C@@H](C)c2ccc(F)cc2)c(F)c1
• InChI: InChI=1S/C34H43F2N7O4/c1-6-29(44)39-31(34(47)42-18-16-41(5)17-19-42)22(4)24-10-13-27(26(36)20-24)38-33(46)30(21(3)23-8-11-25(35)12-9-23)40-32(45)28-14-15-37-43(28)7-2/h8-15,20-22,30-31H,6-7,16-19H2,1-5H3,(H,38,46)(H,39,44)(H,40,45)/t21-,22-,30?,31+/m0/s1
• InChIKey: JEQXTLKUZWHOQY-FXLSLXDASA-N
• XLogP: 3.49
• TPSA: 128.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.76
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-ethyl-N-[(3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-(4-fluorophenyl)-1-oxobutan-2-yl]pyrazole-3-carboxamide (CID 154677630) is 2-ethyl-N-[(3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-(4-fluorophenyl)-1-oxobutan-2-yl]pyrazole-3-carboxamide.

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

The canonical SMILES for 2-ethyl-N-[(3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-(4-fluorophenyl)-1-oxobutan-2-yl]pyrazole-3-carboxamide is CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)C(NC(=O)c2ccnn2CC)[C@@H](C)c2ccc(F)cc2)c(F)c1.

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

The InChIKey is JEQXTLKUZWHOQY-FXLSLXDASA-N. The full InChI is InChI=1S/C34H43F2N7O4/c1-6-29(44)39-31(34(47)42-18-16-41(5)17-19-42)22(4)24-10-13-27(26(36)20-24)38-33(46)30(21(3)23-8-11-25(35)12-9-23)40-32(45)28-14-15-37-43(28)7-2/h8-15,20-22,30-31H,6-7,16-19H2,1-5H3,(H,38,46)(H,39,44)(H,40,45)/t21-,22-,30?,31+/m0/s1.

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

2-ethyl-N-[(3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-(4-fluorophenyl)-1-oxobutan-2-yl]pyrazole-3-carboxamide has a molecular weight of 651.76 g/mol, XLogP of 3.49, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-N-[(3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-(4-fluorophenyl)-1-oxobutan-2-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 154677630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).