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

C21H24N6O — CID 89472128

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(4-cyclopropyltriazol-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(-n2cc(C3CC3)nn2)cc1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C21H24N6O/c22-11-17(24-21(28)20-15-5-6-16(10-15)23-20)9-13-1-7-18(8-2-13)27-12-19(25-26-27)14-3-4-14/h1-2,7-8,12,14-17,20,23H,3-6,9-10H2,(H,24,28)/t15-,16+,17-,20-/m0/s1
InChIKeyQXOZCMABNLDLLF-CLWJZODNSA-N
MW376.46 g/mol
LogP1.84
Rot. Bonds6

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

(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(4-cyclopropyltriazol-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 89472128) has the molecular formula C21H24N6O and a molecular weight of 376.46 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(4-cyclopropyltriazol-1-yl)phenyl]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)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID89472128
Molecular FormulaC21H24N6O
Molecular Weight376.46 g/mol
Exact Mass376.20
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(4-cyclopropyltriazol-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(-n2cc(C3CC3)nn2)cc1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C21H24N6O/c22-11-17(24-21(28)20-15-5-6-16(10-15)23-20)9-13-1-7-18(8-2-13)27-12-19(25-26-27)14-3-4-14/h1-2,7-8,12,14-17,20,23H,3-6,9-10H2,(H,24,28)/t15-,16+,17-,20-/m0/s1
InChIKeyQXOZCMABNLDLLF-CLWJZODNSA-N
XLogP1.84
TPSA95.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-(cyclopropanecarbonylamino)benzamide
CID 53377644
4-acetamido-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzamide
CID 53378078
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89471738
(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-pyridin-4-yltriazol-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89472147
[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-cyclopropyltriazol-1-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430347
(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

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(4-cyclopropyltriazol-1-yl)phenyl]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)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 89472128) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(4-cyclopropyltriazol-1-yl)phenyl]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)phenyl]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)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is N#C[C@H](Cc1ccc(-n2cc(C3CC3)nn2)cc1)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)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is QXOZCMABNLDLLF-CLWJZODNSA-N. The full InChI is InChI=1S/C21H24N6O/c22-11-17(24-21(28)20-15-5-6-16(10-15)23-20)9-13-1-7-18(8-2-13)27-12-19(25-26-27)14-3-4-14/h1-2,7-8,12,14-17,20,23H,3-6,9-10H2,(H,24,28)/t15-,16+,17-,20-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(4-cyclopropyltriazol-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(4-cyclopropyltriazol-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 376.46 g/mol, XLogP of 1.84, 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)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 89472128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).