N-tert-butyl-3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide

C27H30FN7O2 — CID 162381858

About N-tert-butyl-3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide

N-tert-butyl-3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide (PubChem CID 162381858) has the molecular formula C27H30FN7O2 and a molecular weight of 503.58 g/mol. Its IUPAC name is N-tert-butyl-3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-tert-butyl-3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide
• PubChem CID: 162381858
• Molecular Formula: C27H30FN7O2
• Molecular Weight: 503.58 g/mol
• Exact Mass: 503.24
• IUPAC Name: N-tert-butyl-3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide
• SMILES: C=CC(=O)N1CC(n2nc(C#Cc3cc4ncn(C5CC5)c4cc3F)c(C(=O)NC(C)(C)C)c2NC)C1
• InChI: InChI=1S/C27H30FN7O2/c1-6-23(36)33-13-18(14-33)35-25(29-5)24(26(37)31-27(2,3)4)20(32-35)10-7-16-11-21-22(12-19(16)28)34(15-30-21)17-8-9-17/h6,11-12,15,17-18,29H,1,8-9,13-14H2,2-5H3,(H,31,37)
• InChIKey: XOVKSVWIKOEARB-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 97.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.58
LogP ≤ 5	3.25
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 N-tert-butyl-3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide?

The IUPAC name of N-tert-butyl-3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide (CID 162381858) is N-tert-butyl-3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide.

What is the SMILES notation for N-tert-butyl-3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide?

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

What is the InChIKey of N-tert-butyl-3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide?

The InChIKey is XOVKSVWIKOEARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN7O2/c1-6-23(36)33-13-18(14-33)35-25(29-5)24(26(37)31-27(2,3)4)20(32-35)10-7-16-11-21-22(12-19(16)28)34(15-30-21)17-8-9-17/h6,11-12,15,17-18,29H,1,8-9,13-14H2,2-5H3,(H,31,37).

What are the key properties of N-tert-butyl-3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide?

N-tert-butyl-3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide has a molecular weight of 503.58 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 162381858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).