1-methyl-6-[5-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]imidazo[4,5-c]pyridine-4-carbonitrile

C16H11F3N4 — CID 91616678

IUPAC1-methyl-6-[5-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]imidazo[4,5-c]pyridine-4-carbonitrile
SMILESCn1cnc2c(C#N)nc(C3=CC=CC(C(F)(F)F)=CC3)cc21
InChIInChI=1S/C16H11F3N4/c1-23-9-21-15-13(8-20)22-12(7-14(15)23)10-3-2-4-11(6-5-10)16(17,18)19/h2-4,6-7,9H,5H2,1H3
InChIKeyJCVJKGSXJMHMLM-UHFFFAOYSA-N
MW316.29 g/mol
LogP3.67
Rot. Bonds1

About 1-methyl-6-[5-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]imidazo[4,5-c]pyridine-4-carbonitrile

1-methyl-6-[5-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]imidazo[4,5-c]pyridine-4-carbonitrile (PubChem CID 91616678) has the molecular formula C16H11F3N4 and a molecular weight of 316.29 g/mol. Its IUPAC name is 1-methyl-6-[5-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]imidazo[4,5-c]pyridine-4-carbonitrile.

Molecular Properties

Compound Name1-methyl-6-[5-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]imidazo[4,5-c]pyridine-4-carbonitrile
PubChem CID91616678
Molecular FormulaC16H11F3N4
Molecular Weight316.29 g/mol
Exact Mass316.09
IUPAC Name1-methyl-6-[5-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]imidazo[4,5-c]pyridine-4-carbonitrile
SMILESCn1cnc2c(C#N)nc(C3=CC=CC(C(F)(F)F)=CC3)cc21
InChIInChI=1S/C16H11F3N4/c1-23-9-21-15-13(8-20)22-12(7-14(15)23)10-3-2-4-11(6-5-10)16(17,18)19/h2-4,6-7,9H,5H2,1H3
InChIKeyJCVJKGSXJMHMLM-UHFFFAOYSA-N
XLogP3.67
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-[5-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]imidazo[4,5-c]pyridine-4-carbonitrile?
The IUPAC name of 1-methyl-6-[5-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]imidazo[4,5-c]pyridine-4-carbonitrile (CID 91616678) is 1-methyl-6-[5-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]imidazo[4,5-c]pyridine-4-carbonitrile.
What is the SMILES notation for 1-methyl-6-[5-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]imidazo[4,5-c]pyridine-4-carbonitrile?
The canonical SMILES for 1-methyl-6-[5-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]imidazo[4,5-c]pyridine-4-carbonitrile is Cn1cnc2c(C#N)nc(C3=CC=CC(C(F)(F)F)=CC3)cc21.
What is the InChIKey of 1-methyl-6-[5-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]imidazo[4,5-c]pyridine-4-carbonitrile?
The InChIKey is JCVJKGSXJMHMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N4/c1-23-9-21-15-13(8-20)22-12(7-14(15)23)10-3-2-4-11(6-5-10)16(17,18)19/h2-4,6-7,9H,5H2,1H3.
What are the key properties of 1-methyl-6-[5-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]imidazo[4,5-c]pyridine-4-carbonitrile?
1-methyl-6-[5-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]imidazo[4,5-c]pyridine-4-carbonitrile has a molecular weight of 316.29 g/mol, XLogP of 3.67, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-[5-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]imidazo[4,5-c]pyridine-4-carbonitrile is sourced from PubChem (CID 91616678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).