(1R,3S,4S)-N-[2-[4-(5-chloropyrazin-2-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C20H19ClFN5O — CID 90430843

IUPAC(1R,3S,4S)-N-[2-[4-(5-chloropyrazin-2-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#CC(Cc1ccc(-c2cnc(Cl)cn2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C20H19ClFN5O/c21-18-10-24-17(9-25-18)12-2-1-11(16(22)7-12)5-15(8-23)27-20(28)19-13-3-4-14(6-13)26-19/h1-2,7,9-10,13-15,19,26H,3-6H2,(H,27,28)/t13-,14+,15?,19-/m0/s1
InChIKeyJGOVHYJPZVPVCA-FKGKKHCZSA-N
MW399.86 g/mol
LogP2.63
Rot. Bonds5

About (1R,3S,4S)-N-[2-[4-(5-chloropyrazin-2-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-N-[2-[4-(5-chloropyrazin-2-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 90430843) has the molecular formula C20H19ClFN5O and a molecular weight of 399.86 g/mol. Its IUPAC name is (1R,3S,4S)-N-[2-[4-(5-chloropyrazin-2-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-[2-[4-(5-chloropyrazin-2-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID90430843
Molecular FormulaC20H19ClFN5O
Molecular Weight399.86 g/mol
Exact Mass399.13
IUPAC Name(1R,3S,4S)-N-[2-[4-(5-chloropyrazin-2-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#CC(Cc1ccc(-c2cnc(Cl)cn2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C20H19ClFN5O/c21-18-10-24-17(9-25-18)12-2-1-11(16(22)7-12)5-15(8-23)27-20(28)19-13-3-4-14(6-13)26-19/h1-2,7,9-10,13-15,19,26H,3-6H2,(H,27,28)/t13-,14+,15?,19-/m0/s1
InChIKeyJGOVHYJPZVPVCA-FKGKKHCZSA-N
XLogP2.63
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.86
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,3S,4S)-N-[2-[4-(5-chloropyrazin-2-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide with MolForge

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Related Compounds

(1R,3S,4S)-N-[(1S)-2-[4-[4-(5-chloro-2-pyridinyl)triazol-1-yl]phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89471793
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(6-cyano-5-methyl-3-pyridinyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89471805
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(4-pyridin-3-yltriazol-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89471965
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(5-cyano-2-pyridinyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89472051
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-cyano-4-pyridinyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89472052
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(6-cyano-2-pyridinyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89472057
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(5-cyanopyrazin-2-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89472063
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(6-cyano-3-pyridinyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89472132
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(4-pyridin-4-yltriazol-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89472147
(1R,2R,4S,5S,7S)-N-[(1S)-1-cyano-2-[4-(6-cyano-3-pyridinyl)-2-fluorophenyl]ethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide
CID 90430618
(1R,2R,4S,5S,7S)-N-[(1S)-2-[4-(6-chloro-3-pyridinyl)-2-fluorophenyl]-1-cyanoethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide
CID 90430628
5-[[(3S)-1-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-3-yl]amino]pyridine-2-carbonitrile
CID 125138337

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-[2-[4-(5-chloropyrazin-2-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-N-[2-[4-(5-chloropyrazin-2-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 90430843) is (1R,3S,4S)-N-[2-[4-(5-chloropyrazin-2-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1R,3S,4S)-N-[2-[4-(5-chloropyrazin-2-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-[2-[4-(5-chloropyrazin-2-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is N#CC(Cc1ccc(-c2cnc(Cl)cn2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2.
What is the InChIKey of (1R,3S,4S)-N-[2-[4-(5-chloropyrazin-2-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is JGOVHYJPZVPVCA-FKGKKHCZSA-N. The full InChI is InChI=1S/C20H19ClFN5O/c21-18-10-24-17(9-25-18)12-2-1-11(16(22)7-12)5-15(8-23)27-20(28)19-13-3-4-14(6-13)26-19/h1-2,7,9-10,13-15,19,26H,3-6H2,(H,27,28)/t13-,14+,15?,19-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[2-[4-(5-chloropyrazin-2-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[2-[4-(5-chloropyrazin-2-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 399.86 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-N-[2-[4-(5-chloropyrazin-2-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 90430843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).