N-[1-cyano-2-[2-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C26H30FN5O — CID 123773431

IUPACN-[1-cyano-2-[2-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#CC(Cc1ccc(N2CCN(c3ccccc3)CC2)cc1F)NC(=O)C1NC2CCC1C2
InChIInChI=1S/C26H30FN5O/c27-24-16-23(32-12-10-31(11-13-32)22-4-2-1-3-5-22)9-7-18(24)14-21(17-28)30-26(33)25-19-6-8-20(15-19)29-25/h1-5,7,9,16,19-21,25,29H,6,8,10-15H2,(H,30,33)
InChIKeyFPIYYDMSEAXZFH-UHFFFAOYSA-N
MW447.56 g/mol
LogP2.84
Rot. Bonds6

About N-[1-cyano-2-[2-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

N-[1-cyano-2-[2-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 123773431) has the molecular formula C26H30FN5O and a molecular weight of 447.56 g/mol. Its IUPAC name is N-[1-cyano-2-[2-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound NameN-[1-cyano-2-[2-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID123773431
Molecular FormulaC26H30FN5O
Molecular Weight447.56 g/mol
Exact Mass447.24
IUPAC NameN-[1-cyano-2-[2-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#CC(Cc1ccc(N2CCN(c3ccccc3)CC2)cc1F)NC(=O)C1NC2CCC1C2
InChIInChI=1S/C26H30FN5O/c27-24-16-23(32-12-10-31(11-13-32)22-4-2-1-3-5-22)9-7-18(24)14-21(17-28)30-26(33)25-19-6-8-20(15-19)29-25/h1-5,7,9,16,19-21,25,29H,6,8,10-15H2,(H,30,33)
InChIKeyFPIYYDMSEAXZFH-UHFFFAOYSA-N
XLogP2.84
TPSA71.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-cyano-2-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 123977767
(1S,3S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[3.2.1]octane-3-carboxamide
CID 130252887
N-[1-cyano-2-(2-fluoro-4-phenylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 123140090
N-[(1S)-1-cyano-2-[4-(2,6-diazaspiro[3.3]heptan-2-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 144701237
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-5-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430269
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2,4-dimethylpiperazin-1-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430873
N-[(1S)-1-cyano-2-[2-fluoro-4-[2-(oxetan-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 140700143
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430746
N-[(1S)-1-cyano-2-[2-fluoro-4-(2,4,5-trimethylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 155276301
(1R,3S)-N-[2-[4-(4-carbamoylphenyl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 155276391
N-[(1S)-2-[4-(3-carbamoylphenyl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 155276435
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-morpholin-4-ylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90443250

Frequently Asked Questions

What is the IUPAC name of N-[1-cyano-2-[2-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of N-[1-cyano-2-[2-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 123773431) is N-[1-cyano-2-[2-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for N-[1-cyano-2-[2-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for N-[1-cyano-2-[2-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is N#CC(Cc1ccc(N2CCN(c3ccccc3)CC2)cc1F)NC(=O)C1NC2CCC1C2.
What is the InChIKey of N-[1-cyano-2-[2-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is FPIYYDMSEAXZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O/c27-24-16-23(32-12-10-31(11-13-32)22-4-2-1-3-5-22)9-7-18(24)14-21(17-28)30-26(33)25-19-6-8-20(15-19)29-25/h1-5,7,9,16,19-21,25,29H,6,8,10-15H2,(H,30,33).
What are the key properties of N-[1-cyano-2-[2-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
N-[1-cyano-2-[2-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 447.56 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyano-2-[2-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 123773431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).