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

C22H25F2N5O3 — CID 72721169

IUPAC(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-(3,3-difluorocyclohexyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NC2CCCC(F)(F)C2)c2cnccc12
InChIInChI=1S/C22H25F2N5O3/c1-12(30)20-15-4-6-25-10-18(15)28(27-20)11-19(31)29-16-7-13(16)8-17(29)21(32)26-14-3-2-5-22(23,24)9-14/h4,6,10,13-14,16-17H,2-3,5,7-9,11H2,1H3,(H,26,32)/t13-,14?,16-,17+/m1/s1
InChIKeyQWGUJWTTYHIAAY-ZBSSRIJBSA-N
MW445.47 g/mol
LogP2.32
Rot. Bonds5

About (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-(3,3-difluorocyclohexyl)-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-difluorocyclohexyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 72721169) has the molecular formula C22H25F2N5O3 and a molecular weight of 445.47 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-(3,3-difluorocyclohexyl)-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-difluorocyclohexyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID72721169
Molecular FormulaC22H25F2N5O3
Molecular Weight445.47 g/mol
Exact Mass445.19
IUPAC Name(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-(3,3-difluorocyclohexyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NC2CCCC(F)(F)C2)c2cnccc12
InChIInChI=1S/C22H25F2N5O3/c1-12(30)20-15-4-6-25-10-18(15)28(27-20)11-19(31)29-16-7-13(16)8-17(29)21(32)26-14-3-2-5-22(23,24)9-14/h4,6,10,13-14,16-17H,2-3,5,7-9,11H2,1H3,(H,26,32)/t13-,14?,16-,17+/m1/s1
InChIKeyQWGUJWTTYHIAAY-ZBSSRIJBSA-N
XLogP2.32
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 52.32
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-difluorocyclohexyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide with MolForge

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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-difluorocyclohexyl)-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-difluorocyclohexyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 72721169) is (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-(3,3-difluorocyclohexyl)-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-difluorocyclohexyl)-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-difluorocyclohexyl)-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)NC2CCCC(F)(F)C2)c2cnccc12.
What is the InChIKey of (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-(3,3-difluorocyclohexyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is QWGUJWTTYHIAAY-ZBSSRIJBSA-N. The full InChI is InChI=1S/C22H25F2N5O3/c1-12(30)20-15-4-6-25-10-18(15)28(27-20)11-19(31)29-16-7-13(16)8-17(29)21(32)26-14-3-2-5-22(23,24)9-14/h4,6,10,13-14,16-17H,2-3,5,7-9,11H2,1H3,(H,26,32)/t13-,14?,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-difluorocyclohexyl)-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-difluorocyclohexyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 445.47 g/mol, XLogP of 2.32, 5 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-difluorocyclohexyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 72721169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).