(1R,3S,4S)-N-[(1S)-1-cyano-2-(4-pyridazin-4-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C20H21N5O — CID 89471940

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-(4-pyridazin-4-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2ccnnc2)cc1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C20H21N5O/c21-11-18(25-20(26)19-15-5-6-17(10-15)24-19)9-13-1-3-14(4-2-13)16-7-8-22-23-12-16/h1-4,7-8,12,15,17-19,24H,5-6,9-10H2,(H,25,26)/t15-,17+,18-,19-/m0/s1
InChIKeyOADCHMOEPCRZBN-NQYYFHDYSA-N
MW347.42 g/mol
LogP1.83
Rot. Bonds5

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

(1R,3S,4S)-N-[(1S)-1-cyano-2-(4-pyridazin-4-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 89471940) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-(4-pyridazin-4-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-[(1S)-1-cyano-2-(4-pyridazin-4-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID89471940
Molecular FormulaC20H21N5O
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-(4-pyridazin-4-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2ccnnc2)cc1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C20H21N5O/c21-11-18(25-20(26)19-15-5-6-17(10-15)24-19)9-13-1-3-14(4-2-13)16-7-8-22-23-12-16/h1-4,7-8,12,15,17-19,24H,5-6,9-10H2,(H,25,26)/t15-,17+,18-,19-/m0/s1
InChIKeyOADCHMOEPCRZBN-NQYYFHDYSA-N
XLogP1.83
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-(4-pyridazin-4-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-(4-pyridazin-4-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 89471940) is (1R,3S,4S)-N-[(1S)-1-cyano-2-(4-pyridazin-4-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1R,3S,4S)-N-[(1S)-1-cyano-2-(4-pyridazin-4-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-[(1S)-1-cyano-2-(4-pyridazin-4-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is N#C[C@H](Cc1ccc(-c2ccnnc2)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-pyridazin-4-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is OADCHMOEPCRZBN-NQYYFHDYSA-N. The full InChI is InChI=1S/C20H21N5O/c21-11-18(25-20(26)19-15-5-6-17(10-15)24-19)9-13-1-3-14(4-2-13)16-7-8-22-23-12-16/h1-4,7-8,12,15,17-19,24H,5-6,9-10H2,(H,25,26)/t15-,17+,18-,19-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-(4-pyridazin-4-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-1-cyano-2-(4-pyridazin-4-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 347.42 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-N-[(1S)-1-cyano-2-(4-pyridazin-4-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 89471940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).