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

C21H28FN5O — CID 123977767

IUPACN-[1-cyano-2-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCN1CCN(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1
InChIInChI=1S/C21H28FN5O/c1-26-6-8-27(9-7-26)18-5-3-14(19(22)12-18)10-17(13-23)25-21(28)20-15-2-4-16(11-15)24-20/h3,5,12,15-17,20,24H,2,4,6-11H2,1H3,(H,25,28)
InChIKeyZECDJSBLEVMTSQ-UHFFFAOYSA-N
MW385.49 g/mol
LogP1.27
Rot. Bonds5

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

N-[1-cyano-2-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 123977767) has the molecular formula C21H28FN5O and a molecular weight of 385.49 g/mol. Its IUPAC name is N-[1-cyano-2-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound NameN-[1-cyano-2-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID123977767
Molecular FormulaC21H28FN5O
Molecular Weight385.49 g/mol
Exact Mass385.23
IUPAC NameN-[1-cyano-2-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCN1CCN(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1
InChIInChI=1S/C21H28FN5O/c1-26-6-8-27(9-7-26)18-5-3-14(19(22)12-18)10-17(13-23)25-21(28)20-15-2-4-16(11-15)24-20/h3,5,12,15-17,20,24H,2,4,6-11H2,1H3,(H,25,28)
InChIKeyZECDJSBLEVMTSQ-UHFFFAOYSA-N
XLogP1.27
TPSA71.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(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
N-[1-cyano-2-[2-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 123773431
(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
(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-(5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 144701107
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
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
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
N-[1-cyano-2-[2-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)furan-2-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 123215037
N-[1-cyano-2-[2-fluoro-4-(2-hydroxy-1-methyl-2H-pyridin-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 123643797
N-[1-cyano-2-(2-fluoro-4-phenylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 123140090
(3S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(1-methylpiperidin-4-yl)-2-oxo-3H-indol-6-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 155276323

Frequently Asked Questions

What is the IUPAC name of N-[1-cyano-2-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of N-[1-cyano-2-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 123977767) is N-[1-cyano-2-[2-fluoro-4-(4-methylpiperazin-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-methylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for N-[1-cyano-2-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is CN1CCN(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1.
What is the InChIKey of N-[1-cyano-2-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is ZECDJSBLEVMTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5O/c1-26-6-8-27(9-7-26)18-5-3-14(19(22)12-18)10-17(13-23)25-21(28)20-15-2-4-16(11-15)24-20/h3,5,12,15-17,20,24H,2,4,6-11H2,1H3,(H,25,28).
What are the key properties of N-[1-cyano-2-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
N-[1-cyano-2-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 385.49 g/mol, XLogP of 1.27, 5 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-methylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 123977767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).