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

C28H31N5O3 — CID 72944804

IUPAC(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-(4-phenylcyclohexyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NC2CCC(c3ccccc3)CC2)c2cnccc12
InChIInChI=1S/C28H31N5O3/c1-17(34)27-22-11-12-29-15-25(22)32(31-27)16-26(35)33-23-13-20(23)14-24(33)28(36)30-21-9-7-19(8-10-21)18-5-3-2-4-6-18/h2-6,11-12,15,19-21,23-24H,7-10,13-14,16H2,1H3,(H,30,36)/t19?,20-,21?,23-,24+/m1/s1
InChIKeyUAFFXDLJFUJSSN-PJDSQXTCSA-N
MW485.59 g/mol
LogP3.47
Rot. Bonds6

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

(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-(4-phenylcyclohexyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 72944804) has the molecular formula C28H31N5O3 and a molecular weight of 485.59 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-(4-phenylcyclohexyl)-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-(4-phenylcyclohexyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID72944804
Molecular FormulaC28H31N5O3
Molecular Weight485.59 g/mol
Exact Mass485.24
IUPAC Name(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-(4-phenylcyclohexyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NC2CCC(c3ccccc3)CC2)c2cnccc12
InChIInChI=1S/C28H31N5O3/c1-17(34)27-22-11-12-29-15-25(22)32(31-27)16-26(35)33-23-13-20(23)14-24(33)28(36)30-21-9-7-19(8-10-21)18-5-3-2-4-6-18/h2-6,11-12,15,19-21,23-24H,7-10,13-14,16H2,1H3,(H,30,36)/t19?,20-,21?,23-,24+/m1/s1
InChIKeyUAFFXDLJFUJSSN-PJDSQXTCSA-N
XLogP3.47
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-(4-phenylcyclohexyl)-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-(4-phenylcyclohexyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 72944804) is (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-(4-phenylcyclohexyl)-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-(4-phenylcyclohexyl)-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-(4-phenylcyclohexyl)-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)NC2CCC(c3ccccc3)CC2)c2cnccc12.
What is the InChIKey of (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-(4-phenylcyclohexyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is UAFFXDLJFUJSSN-PJDSQXTCSA-N. The full InChI is InChI=1S/C28H31N5O3/c1-17(34)27-22-11-12-29-15-25(22)32(31-27)16-26(35)33-23-13-20(23)14-24(33)28(36)30-21-9-7-19(8-10-21)18-5-3-2-4-6-18/h2-6,11-12,15,19-21,23-24H,7-10,13-14,16H2,1H3,(H,30,36)/t19?,20-,21?,23-,24+/m1/s1.
What are the key properties of (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-(4-phenylcyclohexyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-(4-phenylcyclohexyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 485.59 g/mol, XLogP of 3.47, 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-(4-phenylcyclohexyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 72944804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).