(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

C23H22ClN7O — CID 89471793

IUPAC(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
SMILESN#C[C@H](Cc1ccc(-n2cc(-c3ccc(Cl)cn3)nn2)cc1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C23H22ClN7O/c24-16-4-8-20(26-12-16)21-13-31(30-29-21)19-6-1-14(2-7-19)9-18(11-25)28-23(32)22-15-3-5-17(10-15)27-22/h1-2,4,6-8,12-13,15,17-18,22,27H,3,5,9-10H2,(H,28,32)/t15-,17+,18-,22-/m0/s1
InChIKeyMKOKZJOTQDYTRH-PBWVOLNLSA-N
MW447.93 g/mol
LogP2.67
Rot. Bonds6

About (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

(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 (PubChem CID 89471793) has the molecular formula C23H22ClN7O and a molecular weight of 447.93 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID89471793
Molecular FormulaC23H22ClN7O
Molecular Weight447.93 g/mol
Exact Mass447.16
IUPAC Name(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
SMILESN#C[C@H](Cc1ccc(-n2cc(-c3ccc(Cl)cn3)nn2)cc1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C23H22ClN7O/c24-16-4-8-20(26-12-16)21-13-31(30-29-21)19-6-1-14(2-7-19)9-18(11-25)28-23(32)22-15-3-5-17(10-15)27-22/h1-2,4,6-8,12-13,15,17-18,22,27H,3,5,9-10H2,(H,28,32)/t15-,17+,18-,22-/m0/s1
InChIKeyMKOKZJOTQDYTRH-PBWVOLNLSA-N
XLogP2.67
TPSA108.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.93
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

N-(2-chlorophenyl)-7-(4-pyridin-3-yltriazol-1-yl)heptanamide
CID 45483882
(2S)-1-[(2S)-2-amino-3-[4-[1-(pyridin-4-ylmethyl)triazol-4-yl]phenyl]propanoyl]pyrrolidine-2-carbonitrile;hydrochloride
CID 72164812
(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-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-[4-(4-cyclopropyltriazol-1-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430347
(1R,3S,4S)-N-[2-[4-(5-chloropyrazin-2-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430843
(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
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-[2-(diethylamino)ethyl]triazol-1-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90440139
(1R,3S,4S)-N-[(1S)-2-[4-[4-(2-chloropyrimidin-5-yl)triazol-1-yl]-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 118014343
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(2-piperidin-1-ylethyl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 118014345

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N#C[C@H](Cc1ccc(-n2cc(-c3ccc(Cl)cn3)nn2)cc1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2.
What is the InChIKey of (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?
The InChIKey is MKOKZJOTQDYTRH-PBWVOLNLSA-N. The full InChI is InChI=1S/C23H22ClN7O/c24-16-4-8-20(26-12-16)21-13-31(30-29-21)19-6-1-14(2-7-19)9-18(11-25)28-23(32)22-15-3-5-17(10-15)27-22/h1-2,4,6-8,12-13,15,17-18,22,27H,3,5,9-10H2,(H,28,32)/t15-,17+,18-,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 447.93 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 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-(5-chloro-2-pyridinyl)triazol-1-yl]phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 89471793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).