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

C31H35N5O2 — CID 118735396

IUPAC3-[4-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-N-[(1R)-3-methyl-1-pyridin-2-ylbutyl]-1H-indazole-5-carboxamide
SMILESCC(C)C[C@@H](NC(=O)c1ccc2[nH]nc(-c3ccc(N4[C@H]5CC[C@H]4CC(O)C5)cc3)c2c1)c1ccccn1
InChIInChI=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)/t23-,24-,29+/m0/s1
InChIKeyXRBFZYFJBUZBIE-NDIVSWGXSA-N
MW509.65 g/mol
LogP5.63
Rot. Bonds7

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

3-[4-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-N-[(1R)-3-methyl-1-pyridin-2-ylbutyl]-1H-indazole-5-carboxamide (PubChem CID 118735396) has the molecular formula C31H35N5O2 and a molecular weight of 509.65 g/mol. Its IUPAC name is 3-[4-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-N-[(1R)-3-methyl-1-pyridin-2-ylbutyl]-1H-indazole-5-carboxamide.

Molecular Properties

Compound Name3-[4-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-N-[(1R)-3-methyl-1-pyridin-2-ylbutyl]-1H-indazole-5-carboxamide
PubChem CID118735396
Molecular FormulaC31H35N5O2
Molecular Weight509.65 g/mol
Exact Mass509.28
IUPAC Name3-[4-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-N-[(1R)-3-methyl-1-pyridin-2-ylbutyl]-1H-indazole-5-carboxamide
SMILESCC(C)C[C@@H](NC(=O)c1ccc2[nH]nc(-c3ccc(N4[C@H]5CC[C@H]4CC(O)C5)cc3)c2c1)c1ccccn1
InChIInChI=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)/t23-,24-,29+/m0/s1
InChIKeyXRBFZYFJBUZBIE-NDIVSWGXSA-N
XLogP5.63
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.65
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-N-[(1R)-3-methyl-1-pyridin-2-ylbutyl]-1H-indazole-5-carboxamide?
The IUPAC name of 3-[4-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-N-[(1R)-3-methyl-1-pyridin-2-ylbutyl]-1H-indazole-5-carboxamide (CID 118735396) is 3-[4-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-N-[(1R)-3-methyl-1-pyridin-2-ylbutyl]-1H-indazole-5-carboxamide.
What is the SMILES notation for 3-[4-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-N-[(1R)-3-methyl-1-pyridin-2-ylbutyl]-1H-indazole-5-carboxamide?
The canonical SMILES for 3-[4-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-N-[(1R)-3-methyl-1-pyridin-2-ylbutyl]-1H-indazole-5-carboxamide is CC(C)C[C@@H](NC(=O)c1ccc2[nH]nc(-c3ccc(N4[C@H]5CC[C@H]4CC(O)C5)cc3)c2c1)c1ccccn1.
What is the InChIKey of 3-[4-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-N-[(1R)-3-methyl-1-pyridin-2-ylbutyl]-1H-indazole-5-carboxamide?
The InChIKey is XRBFZYFJBUZBIE-NDIVSWGXSA-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)/t23-,24-,29+/m0/s1.
What are the key properties of 3-[4-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-N-[(1R)-3-methyl-1-pyridin-2-ylbutyl]-1H-indazole-5-carboxamide?
3-[4-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-N-[(1R)-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-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-N-[(1R)-3-methyl-1-pyridin-2-ylbutyl]-1H-indazole-5-carboxamide is sourced from PubChem (CID 118735396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).