3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[(3S)-3-methyl-1-prop-2-ynoylpyrrolidin-3-yl]pyrazole-4-carboxamide

C25H24FN7O2 — CID 162380675

About 3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[(3S)-3-methyl-1-prop-2-ynoylpyrrolidin-3-yl]pyrazole-4-carboxamide

3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[(3S)-3-methyl-1-prop-2-ynoylpyrrolidin-3-yl]pyrazole-4-carboxamide (PubChem CID 162380675) has the molecular formula C25H24FN7O2 and a molecular weight of 473.51 g/mol. Its IUPAC name is 3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[(3S)-3-methyl-1-prop-2-ynoylpyrrolidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[(3S)-3-methyl-1-prop-2-ynoylpyrrolidin-3-yl]pyrazole-4-carboxamide
• PubChem CID: 162380675
• Molecular Formula: C25H24FN7O2
• Molecular Weight: 473.51 g/mol
• Exact Mass: 473.20
• IUPAC Name: 3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[(3S)-3-methyl-1-prop-2-ynoylpyrrolidin-3-yl]pyrazole-4-carboxamide
• SMILES: C#CC(=O)N1CC[C@](C)(n2nc(C#Cc3cc4ncn(C5CC5)c4cc3F)c(C(N)=O)c2NC)C1
• InChI: InChI=1S/C25H24FN7O2/c1-4-21(34)31-10-9-25(2,13-31)33-24(28-3)22(23(27)35)18(30-33)8-5-15-11-19-20(12-17(15)26)32(14-29-19)16-6-7-16/h1,11-12,14,16,28H,6-7,9-10,13H2,2-3H3,(H2,27,35)/t25-/m0/s1
• InChIKey: ZMRXAHUWLYSBKV-VWLOTQADSA-N
• XLogP: 1.83
• TPSA: 111.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.51
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[(3S)-3-methyl-1-prop-2-ynoylpyrrolidin-3-yl]pyrazole-4-carboxamide?

The IUPAC name of 3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[(3S)-3-methyl-1-prop-2-ynoylpyrrolidin-3-yl]pyrazole-4-carboxamide (CID 162380675) is 3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[(3S)-3-methyl-1-prop-2-ynoylpyrrolidin-3-yl]pyrazole-4-carboxamide.

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

The canonical SMILES for 3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[(3S)-3-methyl-1-prop-2-ynoylpyrrolidin-3-yl]pyrazole-4-carboxamide is C#CC(=O)N1CC[C@](C)(n2nc(C#Cc3cc4ncn(C5CC5)c4cc3F)c(C(N)=O)c2NC)C1.

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

The InChIKey is ZMRXAHUWLYSBKV-VWLOTQADSA-N. The full InChI is InChI=1S/C25H24FN7O2/c1-4-21(34)31-10-9-25(2,13-31)33-24(28-3)22(23(27)35)18(30-33)8-5-15-11-19-20(12-17(15)26)32(14-29-19)16-6-7-16/h1,11-12,14,16,28H,6-7,9-10,13H2,2-3H3,(H2,27,35)/t25-/m0/s1.

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

3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[(3S)-3-methyl-1-prop-2-ynoylpyrrolidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 473.51 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[(3S)-3-methyl-1-prop-2-ynoylpyrrolidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 162380675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).