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

C21H24FN5O — CID 90430591

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1,4-dimethylimidazol-2-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCc1cn(C)c(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)n1
InChIInChI=1S/C21H24FN5O/c1-12-11-27(2)20(24-12)15-4-3-13(18(22)9-15)7-17(10-23)26-21(28)19-14-5-6-16(8-14)25-19/h3-4,9,11,14,16-17,19,25H,5-8H2,1-2H3,(H,26,28)/t14-,16+,17-,19-/m0/s1
InChIKeyGJGNZYPJMSRJNR-RUENVJTFSA-N
MW381.46 g/mol
LogP2.23
Rot. Bonds5

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

(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1,4-dimethylimidazol-2-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 90430591) has the molecular formula C21H24FN5O and a molecular weight of 381.46 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1,4-dimethylimidazol-2-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1,4-dimethylimidazol-2-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID90430591
Molecular FormulaC21H24FN5O
Molecular Weight381.46 g/mol
Exact Mass381.20
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1,4-dimethylimidazol-2-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCc1cn(C)c(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)n1
InChIInChI=1S/C21H24FN5O/c1-12-11-27(2)20(24-12)15-4-3-13(18(22)9-15)7-17(10-23)26-21(28)19-14-5-6-16(8-14)25-19/h3-4,9,11,14,16-17,19,25H,5-8H2,1-2H3,(H,26,28)/t14-,16+,17-,19-/m0/s1
InChIKeyGJGNZYPJMSRJNR-RUENVJTFSA-N
XLogP2.23
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1,4-dimethylimidazol-2-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide with MolForge

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Related Compounds

4-{5-[(2-Oxo-1-pyridin-3-yl-pyrrolidin-3-ylamino)-methyl]-imidazol-1-ylmethyl}-benzonitrile
CID 9799609
4-{5-[(1-Benzyl-2-oxo-pyrrolidin-3-ylamino)-methyl]-imidazol-1-ylmethyl}-benzonitrile
CID 9821510
4-{5-[(2-Oxo-1-phenethyl-pyrrolidin-3-ylamino)-methyl]-imidazol-1-ylmethyl}-benzonitrile
CID 9930818
4-[[5-[[[(3R)-1-benzyl-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
CID 9952087
4-{5-[2-(1-Benzyl-2-oxo-pyrrolidin-3-ylamino)-ethyl]-imidazol-1-ylmethyl}-benzonitrile
CID 10894628
4-[[5-[2-[[(3R)-1-benzyl-2-oxopyrrolidin-3-yl]amino]ethyl]imidazol-1-yl]methyl]benzonitrile
CID 10960344
4-{5-[2-(2-Oxo-1-phenethyl-pyrrolidin-3-ylamino)-ethyl]-imidazol-1-ylmethyl}-benzonitrile
CID 11004204
4-[[5-[[[(3R)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
CID 11101410
4-[[5-[2-[[(3S)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]amino]ethyl]imidazol-1-yl]methyl]benzonitrile
CID 11101729
4-{5-[(2-Oxo-1-pyridin-2-yl-pyrrolidin-3-ylamino)-methyl]-imidazol-1-ylmethyl}-benzonitrile
CID 11824866
3-(2-azabicyclo[2.2.1]heptan-2-yl)-N-((S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl)propanamide
CID 44589555
(2S)-3-cyclopentyl-N-(5-methylpyridin-2-yl)-2-[4-(trifluoromethyl)imidazol-1-yl]propanamide
CID 46181353

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1,4-dimethylimidazol-2-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1,4-dimethylimidazol-2-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 90430591) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1,4-dimethylimidazol-2-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1,4-dimethylimidazol-2-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1,4-dimethylimidazol-2-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is Cc1cn(C)c(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)n1.
What is the InChIKey of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1,4-dimethylimidazol-2-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is GJGNZYPJMSRJNR-RUENVJTFSA-N. The full InChI is InChI=1S/C21H24FN5O/c1-12-11-27(2)20(24-12)15-4-3-13(18(22)9-15)7-17(10-23)26-21(28)19-14-5-6-16(8-14)25-19/h3-4,9,11,14,16-17,19,25H,5-8H2,1-2H3,(H,26,28)/t14-,16+,17-,19-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1,4-dimethylimidazol-2-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1,4-dimethylimidazol-2-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 381.46 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1,4-dimethylimidazol-2-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 90430591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).