3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-1-[1-(2-fluoroprop-2-enoyl)azetidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide

C23H21F2N7O2 — CID 162381240

About 3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-1-[1-(2-fluoroprop-2-enoyl)azetidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide

3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-1-[1-(2-fluoroprop-2-enoyl)azetidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide (PubChem CID 162381240) has the molecular formula C23H21F2N7O2 and a molecular weight of 465.46 g/mol. Its IUPAC name is 3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-1-[1-(2-fluoroprop-2-enoyl)azetidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-1-[1-(2-fluoroprop-2-enoyl)azetidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
• PubChem CID: 162381240
• Molecular Formula: C23H21F2N7O2
• Molecular Weight: 465.46 g/mol
• Exact Mass: 465.17
• IUPAC Name: 3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-1-[1-(2-fluoroprop-2-enoyl)azetidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
• SMILES: C=C(F)C(=O)N1CC(n2nc(C#Cc3cc4ncn(C5CC5)c4cc3F)c(C(N)=O)c2NC)C1
• InChI: InChI=1S/C23H21F2N7O2/c1-12(24)23(34)30-9-15(10-30)32-22(27-2)20(21(26)33)17(29-32)6-3-13-7-18-19(8-16(13)25)31(11-28-18)14-4-5-14/h7-8,11,14-15,27H,1,4-5,9-10H2,2H3,(H2,26,33)
• InChIKey: WETLPPYMPKZHGU-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 111.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.46
LogP ≤ 5	2.11
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-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-1-[1-(2-fluoroprop-2-enoyl)azetidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?

The IUPAC name of 3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-1-[1-(2-fluoroprop-2-enoyl)azetidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide (CID 162381240) is 3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-1-[1-(2-fluoroprop-2-enoyl)azetidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide.

What is the SMILES notation for 3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-1-[1-(2-fluoroprop-2-enoyl)azetidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?

The canonical SMILES for 3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-1-[1-(2-fluoroprop-2-enoyl)azetidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide is C=C(F)C(=O)N1CC(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]-1-[1-(2-fluoroprop-2-enoyl)azetidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?

The InChIKey is WETLPPYMPKZHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N7O2/c1-12(24)23(34)30-9-15(10-30)32-22(27-2)20(21(26)33)17(29-32)6-3-13-7-18-19(8-16(13)25)31(11-28-18)14-4-5-14/h7-8,11,14-15,27H,1,4-5,9-10H2,2H3,(H2,26,33).

What are the key properties of 3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-1-[1-(2-fluoroprop-2-enoyl)azetidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?

3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-1-[1-(2-fluoroprop-2-enoyl)azetidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide has a molecular weight of 465.46 g/mol, XLogP of 2.11, 5 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]-1-[1-(2-fluoroprop-2-enoyl)azetidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide is sourced from PubChem (CID 162381240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).