6-[4-[3-(3,3-dimethylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile

C24H27F3N6O — CID 25204271

IUPAC6-[4-[3-(3,3-dimethylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile
SMILESCn1cnc2c(C#N)nc(-c3ccc(OCCCN4CCNC(C)(C)C4)c(C(F)(F)F)c3)cc21
InChIInChI=1S/C24H27F3N6O/c1-23(2)14-33(9-7-30-23)8-4-10-34-21-6-5-16(11-17(21)24(25,26)27)18-12-20-22(19(13-28)31-18)29-15-32(20)3/h5-6,11-12,15,30H,4,7-10,14H2,1-3H3
InChIKeyOOOPTWVCIOMTIK-UHFFFAOYSA-N
MW472.52 g/mol
LogP3.98
Rot. Bonds6

About 6-[4-[3-(3,3-dimethylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile

6-[4-[3-(3,3-dimethylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile (PubChem CID 25204271) has the molecular formula C24H27F3N6O and a molecular weight of 472.52 g/mol. Its IUPAC name is 6-[4-[3-(3,3-dimethylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile.

Molecular Properties

Compound Name6-[4-[3-(3,3-dimethylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile
PubChem CID25204271
Molecular FormulaC24H27F3N6O
Molecular Weight472.52 g/mol
Exact Mass472.22
IUPAC Name6-[4-[3-(3,3-dimethylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile
SMILESCn1cnc2c(C#N)nc(-c3ccc(OCCCN4CCNC(C)(C)C4)c(C(F)(F)F)c3)cc21
InChIInChI=1S/C24H27F3N6O/c1-23(2)14-33(9-7-30-23)8-4-10-34-21-6-5-16(11-17(21)24(25,26)27)18-12-20-22(19(13-28)31-18)29-15-32(20)3/h5-6,11-12,15,30H,4,7-10,14H2,1-3H3
InChIKeyOOOPTWVCIOMTIK-UHFFFAOYSA-N
XLogP3.98
TPSA79.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-(3,3-dimethylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile?
The IUPAC name of 6-[4-[3-(3,3-dimethylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile (CID 25204271) is 6-[4-[3-(3,3-dimethylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile.
What is the SMILES notation for 6-[4-[3-(3,3-dimethylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile?
The canonical SMILES for 6-[4-[3-(3,3-dimethylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile is Cn1cnc2c(C#N)nc(-c3ccc(OCCCN4CCNC(C)(C)C4)c(C(F)(F)F)c3)cc21.
What is the InChIKey of 6-[4-[3-(3,3-dimethylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile?
The InChIKey is OOOPTWVCIOMTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N6O/c1-23(2)14-33(9-7-30-23)8-4-10-34-21-6-5-16(11-17(21)24(25,26)27)18-12-20-22(19(13-28)31-18)29-15-32(20)3/h5-6,11-12,15,30H,4,7-10,14H2,1-3H3.
What are the key properties of 6-[4-[3-(3,3-dimethylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile?
6-[4-[3-(3,3-dimethylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile has a molecular weight of 472.52 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-(3,3-dimethylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile is sourced from PubChem (CID 25204271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).