3-[4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-N-(3-methyl-1-pyridin-2-ylbutyl)-1H-indazole-5-carboxamide

C31H35N5O2 — CID 123524250

About 3-[4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-N-(3-methyl-1-pyridin-2-ylbutyl)-1H-indazole-5-carboxamide

3-[4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-N-(3-methyl-1-pyridin-2-ylbutyl)-1H-indazole-5-carboxamide (PubChem CID 123524250) has the molecular formula C31H35N5O2 and a molecular weight of 509.65 g/mol. Its IUPAC name is 3-[4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-N-(3-methyl-1-pyridin-2-ylbutyl)-1H-indazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-N-(3-methyl-1-pyridin-2-ylbutyl)-1H-indazole-5-carboxamide
• PubChem CID: 123524250
• Molecular Formula: C31H35N5O2
• Molecular Weight: 509.65 g/mol
• Exact Mass: 509.28
• IUPAC Name: 3-[4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-N-(3-methyl-1-pyridin-2-ylbutyl)-1H-indazole-5-carboxamide
• SMILES: CC(C)CC(NC(=O)c1ccc2[nH]nc(-c3ccc(N4C5CCC4CC(O)C5)cc3)c2c1)c1ccccn1
• InChI: InChI=1S/C31H35N5O2/c1-19(2)15-29(28-5-3-4-14-32-28)33-31(38)21-8-13-27-26(16-21)30(35-34-27)20-6-9-22(10-7-20)36-23-11-12-24(36)18-25(37)17-23/h3-10,13-14,16,19,23-25,29,37H,11-12,15,17-18H2,1-2H3,(H,33,38)(H,34,35)
• InChIKey: XRBFZYFJBUZBIE-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 94.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.65
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-N-(3-methyl-1-pyridin-2-ylbutyl)-1H-indazole-5-carboxamide?

The IUPAC name of 3-[4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-N-(3-methyl-1-pyridin-2-ylbutyl)-1H-indazole-5-carboxamide (CID 123524250) is 3-[4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-N-(3-methyl-1-pyridin-2-ylbutyl)-1H-indazole-5-carboxamide.

What is the SMILES notation for 3-[4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-N-(3-methyl-1-pyridin-2-ylbutyl)-1H-indazole-5-carboxamide?

The canonical SMILES for 3-[4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-N-(3-methyl-1-pyridin-2-ylbutyl)-1H-indazole-5-carboxamide is CC(C)CC(NC(=O)c1ccc2[nH]nc(-c3ccc(N4C5CCC4CC(O)C5)cc3)c2c1)c1ccccn1.

What is the InChIKey of 3-[4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-N-(3-methyl-1-pyridin-2-ylbutyl)-1H-indazole-5-carboxamide?

The InChIKey is XRBFZYFJBUZBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O2/c1-19(2)15-29(28-5-3-4-14-32-28)33-31(38)21-8-13-27-26(16-21)30(35-34-27)20-6-9-22(10-7-20)36-23-11-12-24(36)18-25(37)17-23/h3-10,13-14,16,19,23-25,29,37H,11-12,15,17-18H2,1-2H3,(H,33,38)(H,34,35).

What are the key properties of 3-[4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-N-(3-methyl-1-pyridin-2-ylbutyl)-1H-indazole-5-carboxamide?

3-[4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-N-(3-methyl-1-pyridin-2-ylbutyl)-1H-indazole-5-carboxamide has a molecular weight of 509.65 g/mol, XLogP of 5.63, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-N-(3-methyl-1-pyridin-2-ylbutyl)-1H-indazole-5-carboxamide is sourced from PubChem (CID 123524250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).