3-[2-(1-ethyl-6-fluorobenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide

C23H24FN7O2 — CID 162380625

About 3-[2-(1-ethyl-6-fluorobenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide

3-[2-(1-ethyl-6-fluorobenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide (PubChem CID 162380625) has the molecular formula C23H24FN7O2 and a molecular weight of 449.49 g/mol. Its IUPAC name is 3-[2-(1-ethyl-6-fluorobenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-[2-(1-ethyl-6-fluorobenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide
• PubChem CID: 162380625
• Molecular Formula: C23H24FN7O2
• Molecular Weight: 449.49 g/mol
• Exact Mass: 449.20
• IUPAC Name: 3-[2-(1-ethyl-6-fluorobenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide
• SMILES: C=CC(=O)N1CCC(n2nc(C#Cc3cc4ncn(CC)c4cc3F)c(C(N)=O)c2NC)C1
• InChI: InChI=1S/C23H24FN7O2/c1-4-20(32)30-9-8-15(12-30)31-23(26-3)21(22(25)33)17(28-31)7-6-14-10-18-19(11-16(14)24)29(5-2)13-27-18/h4,10-11,13,15,26H,1,5,8-9,12H2,2-3H3,(H2,25,33)
• InChIKey: QXVZDOVNKCVXSE-UHFFFAOYSA-N
• XLogP: 1.89
• TPSA: 111.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.49
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	2
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-(1-ethyl-6-fluorobenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide?

The IUPAC name of 3-[2-(1-ethyl-6-fluorobenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide (CID 162380625) is 3-[2-(1-ethyl-6-fluorobenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide.

What is the SMILES notation for 3-[2-(1-ethyl-6-fluorobenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide?

The canonical SMILES for 3-[2-(1-ethyl-6-fluorobenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide is C=CC(=O)N1CCC(n2nc(C#Cc3cc4ncn(CC)c4cc3F)c(C(N)=O)c2NC)C1.

What is the InChIKey of 3-[2-(1-ethyl-6-fluorobenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide?

The InChIKey is QXVZDOVNKCVXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN7O2/c1-4-20(32)30-9-8-15(12-30)31-23(26-3)21(22(25)33)17(28-31)7-6-14-10-18-19(11-16(14)24)29(5-2)13-27-18/h4,10-11,13,15,26H,1,5,8-9,12H2,2-3H3,(H2,25,33).

What are the key properties of 3-[2-(1-ethyl-6-fluorobenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide?

3-[2-(1-ethyl-6-fluorobenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide has a molecular weight of 449.49 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(1-ethyl-6-fluorobenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 162380625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).