2-[2-(5-tert-butyl-6-chloro-2H-pyrazolo[4,3-b]pyridin-3-yl)ethyl]-3-methyl-N-(1-prop-2-enoylazetidin-3-yl)imidazole-4-carboxamide

C23H28ClN7O2 — CID 163868238

About 2-[2-(5-tert-butyl-6-chloro-2H-pyrazolo[4,3-b]pyridin-3-yl)ethyl]-3-methyl-N-(1-prop-2-enoylazetidin-3-yl)imidazole-4-carboxamide

2-[2-(5-tert-butyl-6-chloro-2H-pyrazolo[4,3-b]pyridin-3-yl)ethyl]-3-methyl-N-(1-prop-2-enoylazetidin-3-yl)imidazole-4-carboxamide (PubChem CID 163868238) has the molecular formula C23H28ClN7O2 and a molecular weight of 469.98 g/mol. Its IUPAC name is 2-[2-(5-tert-butyl-6-chloro-2H-pyrazolo[4,3-b]pyridin-3-yl)ethyl]-3-methyl-N-(1-prop-2-enoylazetidin-3-yl)imidazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[2-(5-tert-butyl-6-chloro-2H-pyrazolo[4,3-b]pyridin-3-yl)ethyl]-3-methyl-N-(1-prop-2-enoylazetidin-3-yl)imidazole-4-carboxamide
• PubChem CID: 163868238
• Molecular Formula: C23H28ClN7O2
• Molecular Weight: 469.98 g/mol
• Exact Mass: 469.20
• IUPAC Name: 2-[2-(5-tert-butyl-6-chloro-2H-pyrazolo[4,3-b]pyridin-3-yl)ethyl]-3-methyl-N-(1-prop-2-enoylazetidin-3-yl)imidazole-4-carboxamide
• SMILES: C=CC(=O)N1CC(NC(=O)c2cnc(CCc3[nH]nc4cc(Cl)c(C(C)(C)C)nc34)n2C)C1
• InChI: InChI=1S/C23H28ClN7O2/c1-6-19(32)31-11-13(12-31)26-22(33)17-10-25-18(30(17)5)8-7-15-20-16(29-28-15)9-14(24)21(27-20)23(2,3)4/h6,9-10,13H,1,7-8,11-12H2,2-5H3,(H,26,33)(H,28,29)
• InChIKey: PINRDJSJHQEWFB-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 108.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.98
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-pyrazolo[4,3-b]pyridin-3-yl)ethyl]-3-methyl-N-(1-prop-2-enoylazetidin-3-yl)imidazole-4-carboxamide?

The IUPAC name of 2-[2-(5-tert-butyl-6-chloro-2H-pyrazolo[4,3-b]pyridin-3-yl)ethyl]-3-methyl-N-(1-prop-2-enoylazetidin-3-yl)imidazole-4-carboxamide (CID 163868238) is 2-[2-(5-tert-butyl-6-chloro-2H-pyrazolo[4,3-b]pyridin-3-yl)ethyl]-3-methyl-N-(1-prop-2-enoylazetidin-3-yl)imidazole-4-carboxamide.

What is the SMILES notation for 2-[2-(5-tert-butyl-6-chloro-2H-pyrazolo[4,3-b]pyridin-3-yl)ethyl]-3-methyl-N-(1-prop-2-enoylazetidin-3-yl)imidazole-4-carboxamide?

The canonical SMILES for 2-[2-(5-tert-butyl-6-chloro-2H-pyrazolo[4,3-b]pyridin-3-yl)ethyl]-3-methyl-N-(1-prop-2-enoylazetidin-3-yl)imidazole-4-carboxamide is C=CC(=O)N1CC(NC(=O)c2cnc(CCc3[nH]nc4cc(Cl)c(C(C)(C)C)nc34)n2C)C1.

What is the InChIKey of 2-[2-(5-tert-butyl-6-chloro-2H-pyrazolo[4,3-b]pyridin-3-yl)ethyl]-3-methyl-N-(1-prop-2-enoylazetidin-3-yl)imidazole-4-carboxamide?

The InChIKey is PINRDJSJHQEWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN7O2/c1-6-19(32)31-11-13(12-31)26-22(33)17-10-25-18(30(17)5)8-7-15-20-16(29-28-15)9-14(24)21(27-20)23(2,3)4/h6,9-10,13H,1,7-8,11-12H2,2-5H3,(H,26,33)(H,28,29).

What are the key properties of 2-[2-(5-tert-butyl-6-chloro-2H-pyrazolo[4,3-b]pyridin-3-yl)ethyl]-3-methyl-N-(1-prop-2-enoylazetidin-3-yl)imidazole-4-carboxamide?

2-[2-(5-tert-butyl-6-chloro-2H-pyrazolo[4,3-b]pyridin-3-yl)ethyl]-3-methyl-N-(1-prop-2-enoylazetidin-3-yl)imidazole-4-carboxamide has a molecular weight of 469.98 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(5-tert-butyl-6-chloro-2H-pyrazolo[4,3-b]pyridin-3-yl)ethyl]-3-methyl-N-(1-prop-2-enoylazetidin-3-yl)imidazole-4-carboxamide is sourced from PubChem (CID 163868238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).