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

C21H23FN6O — CID 90430347

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(4-cyclopropyltriazol-1-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(-n2cc(C3CC3)nn2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C21H23FN6O/c22-18-9-17(28-11-19(26-27-28)12-1-2-12)6-4-13(18)7-16(10-23)25-21(29)20-14-3-5-15(8-14)24-20/h4,6,9,11-12,14-16,20,24H,1-3,5,7-8H2,(H,25,29)/t14-,15+,16-,20-/m0/s1
InChIKeyXTPKWAUGRBRSMG-QOIOWGMHSA-N
MW394.45 g/mol
LogP1.98
Rot. Bonds6

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

(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(4-cyclopropyltriazol-1-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 90430347) has the molecular formula C21H23FN6O and a molecular weight of 394.45 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(4-cyclopropyltriazol-1-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-(4-cyclopropyltriazol-1-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID90430347
Molecular FormulaC21H23FN6O
Molecular Weight394.45 g/mol
Exact Mass394.19
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(4-cyclopropyltriazol-1-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(-n2cc(C3CC3)nn2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C21H23FN6O/c22-18-9-17(28-11-19(26-27-28)12-1-2-12)6-4-13(18)7-16(10-23)25-21(29)20-14-3-5-15(8-14)24-20/h4,6,9,11-12,14-16,20,24H,1-3,5,7-8H2,(H,25,29)/t14-,15+,16-,20-/m0/s1
InChIKeyXTPKWAUGRBRSMG-QOIOWGMHSA-N
XLogP1.98
TPSA95.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-acetamido-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzamide
CID 53378078
(1R,3S,4S)-N-[(1S)-2-[4-(4-acetyltriazol-1-yl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89471792
(1R,3S,4S)-N-[(1S)-2-[4-[4-(5-chloro-2-pyridinyl)triazol-1-yl]phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89471793
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(6-oxo-1H-pyridin-3-yl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89471810
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(4-pyridin-3-yltriazol-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89471965
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(methoxymethyl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89471993
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(4-cyclopropyltriazol-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89472128
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(4-pyridin-4-yltriazol-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89472147
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-phenylpyrazol-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430257
[1-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]triazol-4-yl]methyl pyrrolidine-1-carboxylate
CID 90430334
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(ethoxymethyl)triazol-1-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430366
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430385

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(4-cyclopropyltriazol-1-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-(4-cyclopropyltriazol-1-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 90430347) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(4-cyclopropyltriazol-1-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-(4-cyclopropyltriazol-1-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-(4-cyclopropyltriazol-1-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is N#C[C@H](Cc1ccc(-n2cc(C3CC3)nn2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2.
What is the InChIKey of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(4-cyclopropyltriazol-1-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is XTPKWAUGRBRSMG-QOIOWGMHSA-N. The full InChI is InChI=1S/C21H23FN6O/c22-18-9-17(28-11-19(26-27-28)12-1-2-12)6-4-13(18)7-16(10-23)25-21(29)20-14-3-5-15(8-14)24-20/h4,6,9,11-12,14-16,20,24H,1-3,5,7-8H2,(H,25,29)/t14-,15+,16-,20-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(4-cyclopropyltriazol-1-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(4-cyclopropyltriazol-1-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 394.45 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(4-cyclopropyltriazol-1-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 90430347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).