3-[2-(6-fluoro-3H-benzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]methyl]pyrazole-4-carboxamide

C24H23F4N7O3 — CID 167082071

About 3-[2-(6-fluoro-3H-benzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]methyl]pyrazole-4-carboxamide

3-[2-(6-fluoro-3H-benzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]methyl]pyrazole-4-carboxamide (PubChem CID 167082071) has the molecular formula C24H23F4N7O3 and a molecular weight of 533.49 g/mol. Its IUPAC name is 3-[2-(6-fluoro-3H-benzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]methyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-[2-(6-fluoro-3H-benzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]methyl]pyrazole-4-carboxamide
• PubChem CID: 167082071
• Molecular Formula: C24H23F4N7O3
• Molecular Weight: 533.49 g/mol
• Exact Mass: 533.18
• IUPAC Name: 3-[2-(6-fluoro-3H-benzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]methyl]pyrazole-4-carboxamide
• SMILES: C=CC(=O)N1C[C@@H](Cn2nc(C#Cc3cc4[nH]cnc4cc3F)c(C(N)=O)c2NC)C[C@@H]1COC(F)(F)F
• InChI: InChI=1S/C24H23F4N7O3/c1-3-20(36)34-9-13(6-15(34)11-38-24(26,27)28)10-35-23(30-2)21(22(29)37)17(33-35)5-4-14-7-18-19(8-16(14)25)32-12-31-18/h3,7-8,12-13,15,30H,1,6,9-11H2,2H3,(H2,29,37)(H,31,32)/t13-,15+/m0/s1
• InChIKey: FBCMCSCPKSWNON-DZGCQCFKSA-N
• XLogP: 2.38
• TPSA: 131.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.49
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(6-fluoro-3H-benzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]methyl]pyrazole-4-carboxamide?

The IUPAC name of 3-[2-(6-fluoro-3H-benzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]methyl]pyrazole-4-carboxamide (CID 167082071) is 3-[2-(6-fluoro-3H-benzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]methyl]pyrazole-4-carboxamide.

What is the SMILES notation for 3-[2-(6-fluoro-3H-benzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]methyl]pyrazole-4-carboxamide?

The canonical SMILES for 3-[2-(6-fluoro-3H-benzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]methyl]pyrazole-4-carboxamide is C=CC(=O)N1C[C@@H](Cn2nc(C#Cc3cc4[nH]cnc4cc3F)c(C(N)=O)c2NC)C[C@@H]1COC(F)(F)F.

What is the InChIKey of 3-[2-(6-fluoro-3H-benzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]methyl]pyrazole-4-carboxamide?

The InChIKey is FBCMCSCPKSWNON-DZGCQCFKSA-N. The full InChI is InChI=1S/C24H23F4N7O3/c1-3-20(36)34-9-13(6-15(34)11-38-24(26,27)28)10-35-23(30-2)21(22(29)37)17(33-35)5-4-14-7-18-19(8-16(14)25)32-12-31-18/h3,7-8,12-13,15,30H,1,6,9-11H2,2H3,(H2,29,37)(H,31,32)/t13-,15+/m0/s1.

What are the key properties of 3-[2-(6-fluoro-3H-benzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]methyl]pyrazole-4-carboxamide?

3-[2-(6-fluoro-3H-benzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]methyl]pyrazole-4-carboxamide has a molecular weight of 533.49 g/mol, XLogP of 2.38, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(6-fluoro-3H-benzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 167082071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).