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

C23H21FN4O — CID 89471813

IUPAC(1R,3S,4S)-N-[(1R)-1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#Cc1ccc(-c2ccc(C[C@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)cc2)cc1F
InChIInChI=1S/C23H21FN4O/c24-21-11-16(5-6-18(21)12-25)15-3-1-14(2-4-15)9-20(13-26)28-23(29)22-17-7-8-19(10-17)27-22/h1-6,11,17,19-20,22,27H,7-10H2,(H,28,29)/t17-,19+,20+,22-/m0/s1
InChIKeyFTVPZFLARXLYEY-RYTRXMBJSA-N
MW388.45 g/mol
LogP3.06
Rot. Bonds5

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

(1R,3S,4S)-N-[(1R)-1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 89471813) has the molecular formula C23H21FN4O and a molecular weight of 388.45 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1R)-1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-[(1R)-1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID89471813
Molecular FormulaC23H21FN4O
Molecular Weight388.45 g/mol
Exact Mass388.17
IUPAC Name(1R,3S,4S)-N-[(1R)-1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#Cc1ccc(-c2ccc(C[C@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)cc2)cc1F
InChIInChI=1S/C23H21FN4O/c24-21-11-16(5-6-18(21)12-25)15-3-1-14(2-4-15)9-20(13-26)28-23(29)22-17-7-8-19(10-17)27-22/h1-6,11,17,19-20,22,27H,7-10H2,(H,28,29)/t17-,19+,20+,22-/m0/s1
InChIKeyFTVPZFLARXLYEY-RYTRXMBJSA-N
XLogP3.06
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-[(1R)-1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-N-[(1R)-1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 89471813) is (1R,3S,4S)-N-[(1R)-1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1R,3S,4S)-N-[(1R)-1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-[(1R)-1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is N#Cc1ccc(-c2ccc(C[C@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)cc2)cc1F.
What is the InChIKey of (1R,3S,4S)-N-[(1R)-1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is FTVPZFLARXLYEY-RYTRXMBJSA-N. The full InChI is InChI=1S/C23H21FN4O/c24-21-11-16(5-6-18(21)12-25)15-3-1-14(2-4-15)9-20(13-26)28-23(29)22-17-7-8-19(10-17)27-22/h1-6,11,17,19-20,22,27H,7-10H2,(H,28,29)/t17-,19+,20+,22-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1R)-1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1R)-1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 388.45 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-N-[(1R)-1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 89471813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).