2-cyano-N-[cyano(phenyl)methyl]-5-[(4,6-dimethylcyclohept-3-en-1-yl)amino]furo[2,3-c]pyridine-3-carboxamide

C26H25N5O2 — CID 172598814

IUPAC2-cyano-N-[cyano(phenyl)methyl]-5-[(4,6-dimethylcyclohept-3-en-1-yl)amino]furo[2,3-c]pyridine-3-carboxamide
SMILESCC1=CCC(Nc2cc3c(C(=O)NC(C#N)c4ccccc4)c(C#N)oc3cn2)CC(C)C1
InChIInChI=1S/C26H25N5O2/c1-16-8-9-19(11-17(2)10-16)30-24-12-20-23(15-29-24)33-22(14-28)25(20)26(32)31-21(13-27)18-6-4-3-5-7-18/h3-8,12,15,17,19,21H,9-11H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyAXFSJBLQQKZNHE-UHFFFAOYSA-N
MW439.52 g/mol
LogP5.24
Rot. Bonds5

About 2-cyano-N-[cyano(phenyl)methyl]-5-[(4,6-dimethylcyclohept-3-en-1-yl)amino]furo[2,3-c]pyridine-3-carboxamide

2-cyano-N-[cyano(phenyl)methyl]-5-[(4,6-dimethylcyclohept-3-en-1-yl)amino]furo[2,3-c]pyridine-3-carboxamide (PubChem CID 172598814) has the molecular formula C26H25N5O2 and a molecular weight of 439.52 g/mol. Its IUPAC name is 2-cyano-N-[cyano(phenyl)methyl]-5-[(4,6-dimethylcyclohept-3-en-1-yl)amino]furo[2,3-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-cyano-N-[cyano(phenyl)methyl]-5-[(4,6-dimethylcyclohept-3-en-1-yl)amino]furo[2,3-c]pyridine-3-carboxamide
PubChem CID172598814
Molecular FormulaC26H25N5O2
Molecular Weight439.52 g/mol
Exact Mass439.20
IUPAC Name2-cyano-N-[cyano(phenyl)methyl]-5-[(4,6-dimethylcyclohept-3-en-1-yl)amino]furo[2,3-c]pyridine-3-carboxamide
SMILESCC1=CCC(Nc2cc3c(C(=O)NC(C#N)c4ccccc4)c(C#N)oc3cn2)CC(C)C1
InChIInChI=1S/C26H25N5O2/c1-16-8-9-19(11-17(2)10-16)30-24-12-20-23(15-29-24)33-22(14-28)25(20)26(32)31-21(13-27)18-6-4-3-5-7-18/h3-8,12,15,17,19,21H,9-11H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyAXFSJBLQQKZNHE-UHFFFAOYSA-N
XLogP5.24
TPSA114.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethane;4-(formamidomethyl)-N-methylbenzamide;3-methyl-5-[[(3Z)-8-methylcyclonon-3-en-1-yl]amino]furo[2,3-c]pyridine-2-carbonitrile
CID 172598207
N-[cyano(phenyl)methyl]-4-methylcyclohexane-1-carboxamide
CID 79005788
1-[cyano(phenyl)methyl]-3-cyclohexylurea
CID 54904474
1-[cyano(phenyl)methyl]-3-methylurea
CID 86162991
[(R)-cyano(phenyl)methyl]carbamic acid
CID 90107575
5-[(1-methylpiperidin-4-yl)amino]-3-(3-phenylprop-1-ynyl)furo[2,3-c]pyridine-2-carbonitrile
CID 172599187
N-[cyano(phenyl)methyl]cycloheptanecarboxamide
CID 62586494
N-[cyano(phenyl)methyl]-4-methylbenzamide
CID 10399858
N-[cyano(phenyl)methyl]-2-methylbenzamide
CID 60659356
5-[(1-methylpiperidin-4-yl)amino]-3-[(Z)-3-phenoxyprop-2-enyl]furo[2,3-c]pyridine-2-carbonitrile
CID 172598412
N-[cyano(phenyl)methyl]cyclobutanecarboxamide
CID 60699487
N-[cyano(phenyl)methyl]bicyclo[1.1.0]butane-1-carboxamide
CID 166333388

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[cyano(phenyl)methyl]-5-[(4,6-dimethylcyclohept-3-en-1-yl)amino]furo[2,3-c]pyridine-3-carboxamide?
The IUPAC name of 2-cyano-N-[cyano(phenyl)methyl]-5-[(4,6-dimethylcyclohept-3-en-1-yl)amino]furo[2,3-c]pyridine-3-carboxamide (CID 172598814) is 2-cyano-N-[cyano(phenyl)methyl]-5-[(4,6-dimethylcyclohept-3-en-1-yl)amino]furo[2,3-c]pyridine-3-carboxamide.
What is the SMILES notation for 2-cyano-N-[cyano(phenyl)methyl]-5-[(4,6-dimethylcyclohept-3-en-1-yl)amino]furo[2,3-c]pyridine-3-carboxamide?
The canonical SMILES for 2-cyano-N-[cyano(phenyl)methyl]-5-[(4,6-dimethylcyclohept-3-en-1-yl)amino]furo[2,3-c]pyridine-3-carboxamide is CC1=CCC(Nc2cc3c(C(=O)NC(C#N)c4ccccc4)c(C#N)oc3cn2)CC(C)C1.
What is the InChIKey of 2-cyano-N-[cyano(phenyl)methyl]-5-[(4,6-dimethylcyclohept-3-en-1-yl)amino]furo[2,3-c]pyridine-3-carboxamide?
The InChIKey is AXFSJBLQQKZNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2/c1-16-8-9-19(11-17(2)10-16)30-24-12-20-23(15-29-24)33-22(14-28)25(20)26(32)31-21(13-27)18-6-4-3-5-7-18/h3-8,12,15,17,19,21H,9-11H2,1-2H3,(H,29,30)(H,31,32).
What are the key properties of 2-cyano-N-[cyano(phenyl)methyl]-5-[(4,6-dimethylcyclohept-3-en-1-yl)amino]furo[2,3-c]pyridine-3-carboxamide?
2-cyano-N-[cyano(phenyl)methyl]-5-[(4,6-dimethylcyclohept-3-en-1-yl)amino]furo[2,3-c]pyridine-3-carboxamide has a molecular weight of 439.52 g/mol, XLogP of 5.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[cyano(phenyl)methyl]-5-[(4,6-dimethylcyclohept-3-en-1-yl)amino]furo[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 172598814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).