(1R,3S,4S)-N-[(1S)-2-[4-[4-(2-aminoethyl)triazol-1-yl]-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C20H24FN7O — CID 90430808

IUPAC(1R,3S,4S)-N-[(1S)-2-[4-[4-(2-aminoethyl)triazol-1-yl]-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(-n2cc(CCN)nn2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C20H24FN7O/c21-18-9-17(28-11-15(5-6-22)26-27-28)4-2-12(18)7-16(10-23)25-20(29)19-13-1-3-14(8-13)24-19/h2,4,9,11,13-14,16,19,24H,1,3,5-8,22H2,(H,25,29)/t13-,14+,16-,19-/m0/s1
InChIKeyAKTJOCPHSGXLHS-MVWRLGRASA-N
MW397.46 g/mol
LogP0.60
Rot. Bonds7

About (1R,3S,4S)-N-[(1S)-2-[4-[4-(2-aminoethyl)triazol-1-yl]-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-N-[(1S)-2-[4-[4-(2-aminoethyl)triazol-1-yl]-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 90430808) has the molecular formula C20H24FN7O and a molecular weight of 397.46 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-2-[4-[4-(2-aminoethyl)triazol-1-yl]-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-[(1S)-2-[4-[4-(2-aminoethyl)triazol-1-yl]-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID90430808
Molecular FormulaC20H24FN7O
Molecular Weight397.46 g/mol
Exact Mass397.20
IUPAC Name(1R,3S,4S)-N-[(1S)-2-[4-[4-(2-aminoethyl)triazol-1-yl]-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(-n2cc(CCN)nn2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C20H24FN7O/c21-18-9-17(28-11-15(5-6-22)26-27-28)4-2-12(18)7-16(10-23)25-20(29)19-13-1-3-14(8-13)24-19/h2,4,9,11,13-14,16,19,24H,1,3,5-8,22H2,(H,25,29)/t13-,14+,16-,19-/m0/s1
InChIKeyAKTJOCPHSGXLHS-MVWRLGRASA-N
XLogP0.60
TPSA121.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1R,3S,4S)-N-[(1S)-2-[4-[4-(2-aminoethyl)triazol-1-yl]-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide with MolForge

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Related Compounds

(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-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-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)-2-[4-[4-(2-aminoethyl)triazol-1-yl]-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-N-[(1S)-2-[4-[4-(2-aminoethyl)triazol-1-yl]-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 90430808) is (1R,3S,4S)-N-[(1S)-2-[4-[4-(2-aminoethyl)triazol-1-yl]-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1R,3S,4S)-N-[(1S)-2-[4-[4-(2-aminoethyl)triazol-1-yl]-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-[(1S)-2-[4-[4-(2-aminoethyl)triazol-1-yl]-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is N#C[C@H](Cc1ccc(-n2cc(CCN)nn2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2.
What is the InChIKey of (1R,3S,4S)-N-[(1S)-2-[4-[4-(2-aminoethyl)triazol-1-yl]-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is AKTJOCPHSGXLHS-MVWRLGRASA-N. The full InChI is InChI=1S/C20H24FN7O/c21-18-9-17(28-11-15(5-6-22)26-27-28)4-2-12(18)7-16(10-23)25-20(29)19-13-1-3-14(8-13)24-19/h2,4,9,11,13-14,16,19,24H,1,3,5-8,22H2,(H,25,29)/t13-,14+,16-,19-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-2-[4-[4-(2-aminoethyl)triazol-1-yl]-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-2-[4-[4-(2-aminoethyl)triazol-1-yl]-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 397.46 g/mol, XLogP of 0.60, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-N-[(1S)-2-[4-[4-(2-aminoethyl)triazol-1-yl]-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 90430808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).