(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

C23H23N7O — CID 89471965

IUPAC(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
SMILESN#C[C@H](Cc1ccc(-n2cc(-c3cccnc3)nn2)cc1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C23H23N7O/c24-12-19(27-23(31)22-16-5-6-18(11-16)26-22)10-15-3-7-20(8-4-15)30-14-21(28-29-30)17-2-1-9-25-13-17/h1-4,7-9,13-14,16,18-19,22,26H,5-6,10-11H2,(H,27,31)/t16-,18+,19-,22-/m0/s1
InChIKeyHPQYFHCGKLYUTN-ZBPHCFQXSA-N
MW413.49 g/mol
LogP2.02
Rot. Bonds6

About (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

(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 (PubChem CID 89471965) has the molecular formula C23H23N7O and a molecular weight of 413.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID89471965
Molecular FormulaC23H23N7O
Molecular Weight413.49 g/mol
Exact Mass413.20
IUPAC Name(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
SMILESN#C[C@H](Cc1ccc(-n2cc(-c3cccnc3)nn2)cc1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C23H23N7O/c24-12-19(27-23(31)22-16-5-6-18(11-16)26-22)10-15-3-7-20(8-4-15)30-14-21(28-29-30)17-2-1-9-25-13-17/h1-4,7-9,13-14,16,18-19,22,26H,5-6,10-11H2,(H,27,31)/t16-,18+,19-,22-/m0/s1
InChIKeyHPQYFHCGKLYUTN-ZBPHCFQXSA-N
XLogP2.02
TPSA108.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N#C[C@H](Cc1ccc(-n2cc(-c3cccnc3)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-pyridin-3-yltriazol-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is HPQYFHCGKLYUTN-ZBPHCFQXSA-N. The full InChI is InChI=1S/C23H23N7O/c24-12-19(27-23(31)22-16-5-6-18(11-16)26-22)10-15-3-7-20(8-4-15)30-14-21(28-29-30)17-2-1-9-25-13-17/h1-4,7-9,13-14,16,18-19,22,26H,5-6,10-11H2,(H,27,31)/t16-,18+,19-,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 413.49 g/mol, XLogP of 2.02, 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)-1-cyano-2-[4-(4-pyridin-3-yltriazol-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 89471965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).