2-(3-cyanophenyl)-N-(1-cyanopyrrolidin-3-yl)pyridine-4-carboxamide

C18H15N5O — CID 155229705

IUPAC2-(3-cyanophenyl)-N-(1-cyanopyrrolidin-3-yl)pyridine-4-carboxamide
SMILESN#Cc1cccc(-c2cc(C(=O)NC3CCN(C#N)C3)ccn2)c1
InChIInChI=1S/C18H15N5O/c19-10-13-2-1-3-14(8-13)17-9-15(4-6-21-17)18(24)22-16-5-7-23(11-16)12-20/h1-4,6,8-9,16H,5,7,11H2,(H,22,24)
InChIKeyDAICJUUHCRPXHF-UHFFFAOYSA-N
MW317.35 g/mol
LogP1.91
Rot. Bonds3

About 2-(3-cyanophenyl)-N-(1-cyanopyrrolidin-3-yl)pyridine-4-carboxamide

2-(3-cyanophenyl)-N-(1-cyanopyrrolidin-3-yl)pyridine-4-carboxamide (PubChem CID 155229705) has the molecular formula C18H15N5O and a molecular weight of 317.35 g/mol. Its IUPAC name is 2-(3-cyanophenyl)-N-(1-cyanopyrrolidin-3-yl)pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(3-cyanophenyl)-N-(1-cyanopyrrolidin-3-yl)pyridine-4-carboxamide
PubChem CID155229705
Molecular FormulaC18H15N5O
Molecular Weight317.35 g/mol
Exact Mass317.13
IUPAC Name2-(3-cyanophenyl)-N-(1-cyanopyrrolidin-3-yl)pyridine-4-carboxamide
SMILESN#Cc1cccc(-c2cc(C(=O)NC3CCN(C#N)C3)ccn2)c1
InChIInChI=1S/C18H15N5O/c19-10-13-2-1-3-14(8-13)17-9-15(4-6-21-17)18(24)22-16-5-7-23(11-16)12-20/h1-4,6,8-9,16H,5,7,11H2,(H,22,24)
InChIKeyDAICJUUHCRPXHF-UHFFFAOYSA-N
XLogP1.91
TPSA92.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

N-[(3R)-1-cyanopyrrolidin-3-yl]-4-pyridin-2-ylpyridine-2-carboxamide
CID 122590587
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CID 110871344
3-cyano-N-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]benzamide
CID 95051706
N-(1-cyanopyrrolidin-3-yl)-3-[[[(3R)-1-cyanopyrrolidin-3-yl]amino]methyl]benzamide
CID 156543163
N-[1-(3-cyanobenzoyl)piperidin-4-yl]pyridine-4-carboxamide
CID 110820488
N-(1-acetylpiperidin-4-yl)-3-cyanobenzamide
CID 46612755
3-chloro-N-(1-cyanopyrrolidin-3-yl)-4-phenylbenzamide
CID 175084708
N-(1-cyanopyrrolidin-3-yl)-3-(2-methyl-4-pyridinyl)-1,2-oxazole-5-carboxamide
CID 122590609
N-(1-cyanopyrrolidin-3-yl)-3-phenyl-1H-pyrazole-5-carboxamide
CID 122590866
3-cyano-N-[1-(furan-3-carbonyl)piperidin-4-yl]benzamide
CID 38209527
N-(1-cyanopyrrolidin-3-yl)-5-phenylpyrimidine-2-carboxamide
CID 122590469
N-cyclopropyl-2-[3-(hydroxymethyl)phenyl]pyridine-4-carboxamide
CID 121497473

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyanophenyl)-N-(1-cyanopyrrolidin-3-yl)pyridine-4-carboxamide?
The IUPAC name of 2-(3-cyanophenyl)-N-(1-cyanopyrrolidin-3-yl)pyridine-4-carboxamide (CID 155229705) is 2-(3-cyanophenyl)-N-(1-cyanopyrrolidin-3-yl)pyridine-4-carboxamide.
What is the SMILES notation for 2-(3-cyanophenyl)-N-(1-cyanopyrrolidin-3-yl)pyridine-4-carboxamide?
The canonical SMILES for 2-(3-cyanophenyl)-N-(1-cyanopyrrolidin-3-yl)pyridine-4-carboxamide is N#Cc1cccc(-c2cc(C(=O)NC3CCN(C#N)C3)ccn2)c1.
What is the InChIKey of 2-(3-cyanophenyl)-N-(1-cyanopyrrolidin-3-yl)pyridine-4-carboxamide?
The InChIKey is DAICJUUHCRPXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O/c19-10-13-2-1-3-14(8-13)17-9-15(4-6-21-17)18(24)22-16-5-7-23(11-16)12-20/h1-4,6,8-9,16H,5,7,11H2,(H,22,24).
What are the key properties of 2-(3-cyanophenyl)-N-(1-cyanopyrrolidin-3-yl)pyridine-4-carboxamide?
2-(3-cyanophenyl)-N-(1-cyanopyrrolidin-3-yl)pyridine-4-carboxamide has a molecular weight of 317.35 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyanophenyl)-N-(1-cyanopyrrolidin-3-yl)pyridine-4-carboxamide is sourced from PubChem (CID 155229705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).