(1R,3S)-N-[1-cyano-2-[2-fluoro-4-[4-(methylsulfanylamino)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C23H25FN4OS — CID 155275996

IUPAC(1R,3S)-N-[1-cyano-2-[2-fluoro-4-[4-(methylsulfanylamino)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCSNc1ccc(-c2ccc(CC(C#N)NC(=O)[C@H]3N[C@@H]4CCC3C4)c(F)c2)cc1
InChIInChI=1S/C23H25FN4OS/c1-30-28-18-7-4-14(5-8-18)15-2-3-16(21(24)12-15)10-20(13-25)27-23(29)22-17-6-9-19(11-17)26-22/h2-5,7-8,12,17,19-20,22,26,28H,6,9-11H2,1H3,(H,27,29)/t17?,19-,20?,22+/m1/s1
InChIKeyLCJVYXFGVFRWSD-LGFMMJKESA-N
MW424.55 g/mol
LogP3.87
Rot. Bonds7

About (1R,3S)-N-[1-cyano-2-[2-fluoro-4-[4-(methylsulfanylamino)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S)-N-[1-cyano-2-[2-fluoro-4-[4-(methylsulfanylamino)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 155275996) has the molecular formula C23H25FN4OS and a molecular weight of 424.55 g/mol. Its IUPAC name is (1R,3S)-N-[1-cyano-2-[2-fluoro-4-[4-(methylsulfanylamino)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S)-N-[1-cyano-2-[2-fluoro-4-[4-(methylsulfanylamino)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID155275996
Molecular FormulaC23H25FN4OS
Molecular Weight424.55 g/mol
Exact Mass424.17
IUPAC Name(1R,3S)-N-[1-cyano-2-[2-fluoro-4-[4-(methylsulfanylamino)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCSNc1ccc(-c2ccc(CC(C#N)NC(=O)[C@H]3N[C@@H]4CCC3C4)c(F)c2)cc1
InChIInChI=1S/C23H25FN4OS/c1-30-28-18-7-4-14(5-8-18)15-2-3-16(21(24)12-15)10-20(13-25)27-23(29)22-17-6-9-19(11-17)26-22/h2-5,7-8,12,17,19-20,22,26,28H,6,9-11H2,1H3,(H,27,29)/t17?,19-,20?,22+/m1/s1
InChIKeyLCJVYXFGVFRWSD-LGFMMJKESA-N
XLogP3.87
TPSA76.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3S)-N-[1-cyano-2-[2-fluoro-4-[4-(methylsulfanylamino)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S)-N-[1-cyano-2-[2-fluoro-4-[4-(methylsulfanylamino)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 155275996) is (1R,3S)-N-[1-cyano-2-[2-fluoro-4-[4-(methylsulfanylamino)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1R,3S)-N-[1-cyano-2-[2-fluoro-4-[4-(methylsulfanylamino)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S)-N-[1-cyano-2-[2-fluoro-4-[4-(methylsulfanylamino)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is CSNc1ccc(-c2ccc(CC(C#N)NC(=O)[C@H]3N[C@@H]4CCC3C4)c(F)c2)cc1.
What is the InChIKey of (1R,3S)-N-[1-cyano-2-[2-fluoro-4-[4-(methylsulfanylamino)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is LCJVYXFGVFRWSD-LGFMMJKESA-N. The full InChI is InChI=1S/C23H25FN4OS/c1-30-28-18-7-4-14(5-8-18)15-2-3-16(21(24)12-15)10-20(13-25)27-23(29)22-17-6-9-19(11-17)26-22/h2-5,7-8,12,17,19-20,22,26,28H,6,9-11H2,1H3,(H,27,29)/t17?,19-,20?,22+/m1/s1.
What are the key properties of (1R,3S)-N-[1-cyano-2-[2-fluoro-4-[4-(methylsulfanylamino)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S)-N-[1-cyano-2-[2-fluoro-4-[4-(methylsulfanylamino)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 424.55 g/mol, XLogP of 3.87, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-N-[1-cyano-2-[2-fluoro-4-[4-(methylsulfanylamino)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 155275996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).