2-[2-(5-tert-butyl-6-chloro-2H-indazol-3-yl)ethyl]-5-(difluoromethyl)-3-propan-2-yl-N-(1-prop-2-enoylazetidin-3-yl)imidazole-4-carboxamide

C27H33ClF2N6O2 — CID 163647556

About 2-[2-(5-tert-butyl-6-chloro-2H-indazol-3-yl)ethyl]-5-(difluoromethyl)-3-propan-2-yl-N-(1-prop-2-enoylazetidin-3-yl)imidazole-4-carboxamide

2-[2-(5-tert-butyl-6-chloro-2H-indazol-3-yl)ethyl]-5-(difluoromethyl)-3-propan-2-yl-N-(1-prop-2-enoylazetidin-3-yl)imidazole-4-carboxamide (PubChem CID 163647556) has the molecular formula C27H33ClF2N6O2 and a molecular weight of 547.05 g/mol. Its IUPAC name is 2-[2-(5-tert-butyl-6-chloro-2H-indazol-3-yl)ethyl]-5-(difluoromethyl)-3-propan-2-yl-N-(1-prop-2-enoylazetidin-3-yl)imidazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[2-(5-tert-butyl-6-chloro-2H-indazol-3-yl)ethyl]-5-(difluoromethyl)-3-propan-2-yl-N-(1-prop-2-enoylazetidin-3-yl)imidazole-4-carboxamide
• PubChem CID: 163647556
• Molecular Formula: C27H33ClF2N6O2
• Molecular Weight: 547.05 g/mol
• Exact Mass: 546.23
• IUPAC Name: 2-[2-(5-tert-butyl-6-chloro-2H-indazol-3-yl)ethyl]-5-(difluoromethyl)-3-propan-2-yl-N-(1-prop-2-enoylazetidin-3-yl)imidazole-4-carboxamide
• SMILES: C=CC(=O)N1CC(NC(=O)c2c(C(F)F)nc(CCc3[nH]nc4cc(Cl)c(C(C)(C)C)cc34)n2C(C)C)C1
• InChI: InChI=1S/C27H33ClF2N6O2/c1-7-22(37)35-12-15(13-35)31-26(38)24-23(25(29)30)32-21(36(24)14(2)3)9-8-19-16-10-17(27(4,5)6)18(28)11-20(16)34-33-19/h7,10-11,14-15,25H,1,8-9,12-13H2,2-6H3,(H,31,38)(H,33,34)
• InChIKey: IJNVFKMMXPFQTR-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 95.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.05
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-tert-butyl-6-chloro-2H-indazol-3-yl)ethyl]-5-(difluoromethyl)-3-propan-2-yl-N-(1-prop-2-enoylazetidin-3-yl)imidazole-4-carboxamide?

The IUPAC name of 2-[2-(5-tert-butyl-6-chloro-2H-indazol-3-yl)ethyl]-5-(difluoromethyl)-3-propan-2-yl-N-(1-prop-2-enoylazetidin-3-yl)imidazole-4-carboxamide (CID 163647556) is 2-[2-(5-tert-butyl-6-chloro-2H-indazol-3-yl)ethyl]-5-(difluoromethyl)-3-propan-2-yl-N-(1-prop-2-enoylazetidin-3-yl)imidazole-4-carboxamide.

What is the SMILES notation for 2-[2-(5-tert-butyl-6-chloro-2H-indazol-3-yl)ethyl]-5-(difluoromethyl)-3-propan-2-yl-N-(1-prop-2-enoylazetidin-3-yl)imidazole-4-carboxamide?

The canonical SMILES for 2-[2-(5-tert-butyl-6-chloro-2H-indazol-3-yl)ethyl]-5-(difluoromethyl)-3-propan-2-yl-N-(1-prop-2-enoylazetidin-3-yl)imidazole-4-carboxamide is C=CC(=O)N1CC(NC(=O)c2c(C(F)F)nc(CCc3[nH]nc4cc(Cl)c(C(C)(C)C)cc34)n2C(C)C)C1.

What is the InChIKey of 2-[2-(5-tert-butyl-6-chloro-2H-indazol-3-yl)ethyl]-5-(difluoromethyl)-3-propan-2-yl-N-(1-prop-2-enoylazetidin-3-yl)imidazole-4-carboxamide?

The InChIKey is IJNVFKMMXPFQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClF2N6O2/c1-7-22(37)35-12-15(13-35)31-26(38)24-23(25(29)30)32-21(36(24)14(2)3)9-8-19-16-10-17(27(4,5)6)18(28)11-20(16)34-33-19/h7,10-11,14-15,25H,1,8-9,12-13H2,2-6H3,(H,31,38)(H,33,34).

What are the key properties of 2-[2-(5-tert-butyl-6-chloro-2H-indazol-3-yl)ethyl]-5-(difluoromethyl)-3-propan-2-yl-N-(1-prop-2-enoylazetidin-3-yl)imidazole-4-carboxamide?

2-[2-(5-tert-butyl-6-chloro-2H-indazol-3-yl)ethyl]-5-(difluoromethyl)-3-propan-2-yl-N-(1-prop-2-enoylazetidin-3-yl)imidazole-4-carboxamide has a molecular weight of 547.05 g/mol, XLogP of 5.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(5-tert-butyl-6-chloro-2H-indazol-3-yl)ethyl]-5-(difluoromethyl)-3-propan-2-yl-N-(1-prop-2-enoylazetidin-3-yl)imidazole-4-carboxamide is sourced from PubChem (CID 163647556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).