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

C28H32Cl2N6O2 — CID 163998303

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

2-[2-(5-tert-butyl-6-chloro-2H-indazol-3-yl)ethyl]-5-chloro-3-cyclopent-3-en-1-yl-N-(1-prop-2-enoylazetidin-3-yl)imidazole-4-carboxamide (PubChem CID 163998303) has the molecular formula C28H32Cl2N6O2 and a molecular weight of 555.51 g/mol. Its IUPAC name is 2-[2-(5-tert-butyl-6-chloro-2H-indazol-3-yl)ethyl]-5-chloro-3-cyclopent-3-en-1-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-chloro-3-cyclopent-3-en-1-yl-N-(1-prop-2-enoylazetidin-3-yl)imidazole-4-carboxamide
• PubChem CID: 163998303
• Molecular Formula: C28H32Cl2N6O2
• Molecular Weight: 555.51 g/mol
• Exact Mass: 554.20
• IUPAC Name: 2-[2-(5-tert-butyl-6-chloro-2H-indazol-3-yl)ethyl]-5-chloro-3-cyclopent-3-en-1-yl-N-(1-prop-2-enoylazetidin-3-yl)imidazole-4-carboxamide
• SMILES: C=CC(=O)N1CC(NC(=O)c2c(Cl)nc(CCc3[nH]nc4cc(Cl)c(C(C)(C)C)cc34)n2C2CC=CC2)C1
• InChI: InChI=1S/C28H32Cl2N6O2/c1-5-24(37)35-14-16(15-35)31-27(38)25-26(30)32-23(36(25)17-8-6-7-9-17)11-10-21-18-12-19(28(2,3)4)20(29)13-22(18)34-33-21/h5-7,12-13,16-17H,1,8-11,14-15H2,2-4H3,(H,31,38)(H,33,34)
• InChIKey: UGQYWEAWNQJAQF-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 95.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.51
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-chloro-3-cyclopent-3-en-1-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-chloro-3-cyclopent-3-en-1-yl-N-(1-prop-2-enoylazetidin-3-yl)imidazole-4-carboxamide (CID 163998303) is 2-[2-(5-tert-butyl-6-chloro-2H-indazol-3-yl)ethyl]-5-chloro-3-cyclopent-3-en-1-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-chloro-3-cyclopent-3-en-1-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-chloro-3-cyclopent-3-en-1-yl-N-(1-prop-2-enoylazetidin-3-yl)imidazole-4-carboxamide is C=CC(=O)N1CC(NC(=O)c2c(Cl)nc(CCc3[nH]nc4cc(Cl)c(C(C)(C)C)cc34)n2C2CC=CC2)C1.

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

The InChIKey is UGQYWEAWNQJAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32Cl2N6O2/c1-5-24(37)35-14-16(15-35)31-27(38)25-26(30)32-23(36(25)17-8-6-7-9-17)11-10-21-18-12-19(28(2,3)4)20(29)13-22(18)34-33-21/h5-7,12-13,16-17H,1,8-11,14-15H2,2-4H3,(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-chloro-3-cyclopent-3-en-1-yl-N-(1-prop-2-enoylazetidin-3-yl)imidazole-4-carboxamide?

2-[2-(5-tert-butyl-6-chloro-2H-indazol-3-yl)ethyl]-5-chloro-3-cyclopent-3-en-1-yl-N-(1-prop-2-enoylazetidin-3-yl)imidazole-4-carboxamide has a molecular weight of 555.51 g/mol, XLogP of 5.17, 7 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-chloro-3-cyclopent-3-en-1-yl-N-(1-prop-2-enoylazetidin-3-yl)imidazole-4-carboxamide is sourced from PubChem (CID 163998303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).