1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[4,3-c]pyridine-3-carboxamide

C22H18F4N6O4 — CID 71009525

IUPAC1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[4,3-c]pyridine-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2F)c2ccncc12
InChIInChI=1S/C22H18F4N6O4/c23-18-12(2-1-3-16(18)36-22(24,25)26)29-21(35)15-7-10-6-14(10)32(15)17(33)9-31-13-4-5-28-8-11(13)19(30-31)20(27)34/h1-5,8,10,14-15H,6-7,9H2,(H2,27,34)(H,29,35)/t10-,14-,15+/m1/s1
InChIKeyGQRWKGXLZKJXFY-KMUNFCNLSA-N
MW506.42 g/mol
LogP2.20
Rot. Bonds6

About 1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[4,3-c]pyridine-3-carboxamide

1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[4,3-c]pyridine-3-carboxamide (PubChem CID 71009525) has the molecular formula C22H18F4N6O4 and a molecular weight of 506.42 g/mol. Its IUPAC name is 1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[4,3-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[4,3-c]pyridine-3-carboxamide
PubChem CID71009525
Molecular FormulaC22H18F4N6O4
Molecular Weight506.42 g/mol
Exact Mass506.13
IUPAC Name1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[4,3-c]pyridine-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2F)c2ccncc12
InChIInChI=1S/C22H18F4N6O4/c23-18-12(2-1-3-16(18)36-22(24,25)26)29-21(35)15-7-10-6-14(10)32(15)17(33)9-31-13-4-5-28-8-11(13)19(30-31)20(27)34/h1-5,8,10,14-15H,6-7,9H2,(H2,27,34)(H,29,35)/t10-,14-,15+/m1/s1
InChIKeyGQRWKGXLZKJXFY-KMUNFCNLSA-N
XLogP2.20
TPSA132.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.42
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[4,3-c]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[4,3-c]pyridine-3-carboxamide?
The IUPAC name of 1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[4,3-c]pyridine-3-carboxamide (CID 71009525) is 1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[4,3-c]pyridine-3-carboxamide.
What is the SMILES notation for 1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[4,3-c]pyridine-3-carboxamide?
The canonical SMILES for 1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[4,3-c]pyridine-3-carboxamide is NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2F)c2ccncc12.
What is the InChIKey of 1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[4,3-c]pyridine-3-carboxamide?
The InChIKey is GQRWKGXLZKJXFY-KMUNFCNLSA-N. The full InChI is InChI=1S/C22H18F4N6O4/c23-18-12(2-1-3-16(18)36-22(24,25)26)29-21(35)15-7-10-6-14(10)32(15)17(33)9-31-13-4-5-28-8-11(13)19(30-31)20(27)34/h1-5,8,10,14-15H,6-7,9H2,(H2,27,34)(H,29,35)/t10-,14-,15+/m1/s1.
What are the key properties of 1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[4,3-c]pyridine-3-carboxamide?
1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[4,3-c]pyridine-3-carboxamide has a molecular weight of 506.42 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[4,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 71009525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).