(1S,3S,4S,5S)-N-[(1S)-1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]-5-fluoro-2-azabicyclo[2.2.1]heptane-3-carboxamide

C23H20F2N4O — CID 89471963

IUPAC(1S,3S,4S,5S)-N-[(1S)-1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]-5-fluoro-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@H]4C[C@@H]3[C@@H](F)C4)cc2)cc1F
InChIInChI=1S/C23H20F2N4O/c24-20-8-15(5-6-16(20)11-26)14-3-1-13(2-4-14)7-18(12-27)29-23(30)22-19-9-17(28-22)10-21(19)25/h1-6,8,17-19,21-22,28H,7,9-10H2,(H,29,30)/t17-,18-,19+,21-,22-/m0/s1
InChIKeyZGZZWWAKSRRBQT-GVMRPCBKSA-N
MW406.44 g/mol
LogP3.00
Rot. Bonds5

About (1S,3S,4S,5S)-N-[(1S)-1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]-5-fluoro-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1S,3S,4S,5S)-N-[(1S)-1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]-5-fluoro-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 89471963) has the molecular formula C23H20F2N4O and a molecular weight of 406.44 g/mol. Its IUPAC name is (1S,3S,4S,5S)-N-[(1S)-1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]-5-fluoro-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1S,3S,4S,5S)-N-[(1S)-1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]-5-fluoro-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID89471963
Molecular FormulaC23H20F2N4O
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name(1S,3S,4S,5S)-N-[(1S)-1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]-5-fluoro-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@H]4C[C@@H]3[C@@H](F)C4)cc2)cc1F
InChIInChI=1S/C23H20F2N4O/c24-20-8-15(5-6-16(20)11-26)14-3-1-13(2-4-14)7-18(12-27)29-23(30)22-19-9-17(28-22)10-21(19)25/h1-6,8,17-19,21-22,28H,7,9-10H2,(H,29,30)/t17-,18-,19+,21-,22-/m0/s1
InChIKeyZGZZWWAKSRRBQT-GVMRPCBKSA-N
XLogP3.00
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,3S,4S,5S)-N-[(1S)-1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]-5-fluoro-2-azabicyclo[2.2.1]heptane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S,5S)-N-[(1S)-1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]-5-fluoro-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1S,3S,4S,5S)-N-[(1S)-1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]-5-fluoro-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 89471963) is (1S,3S,4S,5S)-N-[(1S)-1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]-5-fluoro-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1S,3S,4S,5S)-N-[(1S)-1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]-5-fluoro-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1S,3S,4S,5S)-N-[(1S)-1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]-5-fluoro-2-azabicyclo[2.2.1]heptane-3-carboxamide is N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@H]4C[C@@H]3[C@@H](F)C4)cc2)cc1F.
What is the InChIKey of (1S,3S,4S,5S)-N-[(1S)-1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]-5-fluoro-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is ZGZZWWAKSRRBQT-GVMRPCBKSA-N. The full InChI is InChI=1S/C23H20F2N4O/c24-20-8-15(5-6-16(20)11-26)14-3-1-13(2-4-14)7-18(12-27)29-23(30)22-19-9-17(28-22)10-21(19)25/h1-6,8,17-19,21-22,28H,7,9-10H2,(H,29,30)/t17-,18-,19+,21-,22-/m0/s1.
What are the key properties of (1S,3S,4S,5S)-N-[(1S)-1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]-5-fluoro-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1S,3S,4S,5S)-N-[(1S)-1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]-5-fluoro-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 406.44 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S,5S)-N-[(1S)-1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]-5-fluoro-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 89471963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).