(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-(3,3-dimethylbutyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

C22H29N5O3 — CID 72703237

IUPAC(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-(3,3-dimethylbutyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCCC(C)(C)C)c2cnccc12
InChIInChI=1S/C22H29N5O3/c1-13(28)20-15-5-7-23-11-18(15)26(25-20)12-19(29)27-16-9-14(16)10-17(27)21(30)24-8-6-22(2,3)4/h5,7,11,14,16-17H,6,8-10,12H2,1-4H3,(H,24,30)/t14-,16-,17+/m1/s1
InChIKeyKVAYJJDJFXMKTG-OIISXLGYSA-N
MW411.51 g/mol
LogP2.18
Rot. Bonds6

About (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-(3,3-dimethylbutyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-(3,3-dimethylbutyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 72703237) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-(3,3-dimethylbutyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-(3,3-dimethylbutyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID72703237
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Name(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-(3,3-dimethylbutyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCCC(C)(C)C)c2cnccc12
InChIInChI=1S/C22H29N5O3/c1-13(28)20-15-5-7-23-11-18(15)26(25-20)12-19(29)27-16-9-14(16)10-17(27)21(30)24-8-6-22(2,3)4/h5,7,11,14,16-17H,6,8-10,12H2,1-4H3,(H,24,30)/t14-,16-,17+/m1/s1
InChIKeyKVAYJJDJFXMKTG-OIISXLGYSA-N
XLogP2.18
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-(3,3-dimethylbutyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-(3,3-dimethylbutyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-(3,3-dimethylbutyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 72703237) is (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-(3,3-dimethylbutyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-(3,3-dimethylbutyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-(3,3-dimethylbutyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCCC(C)(C)C)c2cnccc12.
What is the InChIKey of (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-(3,3-dimethylbutyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is KVAYJJDJFXMKTG-OIISXLGYSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-13(28)20-15-5-7-23-11-18(15)26(25-20)12-19(29)27-16-9-14(16)10-17(27)21(30)24-8-6-22(2,3)4/h5,7,11,14,16-17H,6,8-10,12H2,1-4H3,(H,24,30)/t14-,16-,17+/m1/s1.
What are the key properties of (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-(3,3-dimethylbutyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-(3,3-dimethylbutyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 411.51 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-(3,3-dimethylbutyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 72703237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).