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

C20H21F2N5O3 — CID 72721168

IUPAC(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-(3,3-difluorocyclobutyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NC2CC(F)(F)C2)c2cnccc12
InChIInChI=1S/C20H21F2N5O3/c1-10(28)18-13-2-3-23-8-16(13)26(25-18)9-17(29)27-14-4-11(14)5-15(27)19(30)24-12-6-20(21,22)7-12/h2-3,8,11-12,14-15H,4-7,9H2,1H3,(H,24,30)/t11-,14-,15+/m1/s1
InChIKeyUMXALBKDYWCNSF-DFBGVHRSSA-N
MW417.42 g/mol
LogP1.54
Rot. Bonds5

About (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-(3,3-difluorocyclobutyl)-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-difluorocyclobutyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 72721168) has the molecular formula C20H21F2N5O3 and a molecular weight of 417.42 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-(3,3-difluorocyclobutyl)-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-difluorocyclobutyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID72721168
Molecular FormulaC20H21F2N5O3
Molecular Weight417.42 g/mol
Exact Mass417.16
IUPAC Name(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-(3,3-difluorocyclobutyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NC2CC(F)(F)C2)c2cnccc12
InChIInChI=1S/C20H21F2N5O3/c1-10(28)18-13-2-3-23-8-16(13)26(25-18)9-17(29)27-14-4-11(14)5-15(27)19(30)24-12-6-20(21,22)7-12/h2-3,8,11-12,14-15H,4-7,9H2,1H3,(H,24,30)/t11-,14-,15+/m1/s1
InChIKeyUMXALBKDYWCNSF-DFBGVHRSSA-N
XLogP1.54
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 51.54
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-difluorocyclobutyl)-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-difluorocyclobutyl)-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-difluorocyclobutyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 72721168) is (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-(3,3-difluorocyclobutyl)-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-difluorocyclobutyl)-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-difluorocyclobutyl)-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)NC2CC(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-difluorocyclobutyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is UMXALBKDYWCNSF-DFBGVHRSSA-N. The full InChI is InChI=1S/C20H21F2N5O3/c1-10(28)18-13-2-3-23-8-16(13)26(25-18)9-17(29)27-14-4-11(14)5-15(27)19(30)24-12-6-20(21,22)7-12/h2-3,8,11-12,14-15H,4-7,9H2,1H3,(H,24,30)/t11-,14-,15+/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-difluorocyclobutyl)-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-difluorocyclobutyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 417.42 g/mol, XLogP of 1.54, 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-difluorocyclobutyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 72721168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).