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

C24H27F3N6O — CID 25204272

IUPAC6-[4-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile
SMILESC[C@@H]1CN(CCCOc2ccc(-c3cc4c(ncn4C)c(C#N)n3)cc2C(F)(F)F)C[C@H](C)N1
InChIInChI=1S/C24H27F3N6O/c1-15-12-33(13-16(2)30-15)7-4-8-34-22-6-5-17(9-18(22)24(25,26)27)19-10-21-23(20(11-28)31-19)29-14-32(21)3/h5-6,9-10,14-16,30H,4,7-8,12-13H2,1-3H3/t15-,16+
InChIKeyJJIXJXBRCRZXIT-IYBDPMFKSA-N
MW472.52 g/mol
LogP3.98
Rot. Bonds6

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

6-[4-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile (PubChem CID 25204272) has the molecular formula C24H27F3N6O and a molecular weight of 472.52 g/mol. Its IUPAC name is 6-[4-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile.

Molecular Properties

Compound Name6-[4-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile
PubChem CID25204272
Molecular FormulaC24H27F3N6O
Molecular Weight472.52 g/mol
Exact Mass472.22
IUPAC Name6-[4-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile
SMILESC[C@@H]1CN(CCCOc2ccc(-c3cc4c(ncn4C)c(C#N)n3)cc2C(F)(F)F)C[C@H](C)N1
InChIInChI=1S/C24H27F3N6O/c1-15-12-33(13-16(2)30-15)7-4-8-34-22-6-5-17(9-18(22)24(25,26)27)19-10-21-23(20(11-28)31-19)29-14-32(21)3/h5-6,9-10,14-16,30H,4,7-8,12-13H2,1-3H3/t15-,16+
InChIKeyJJIXJXBRCRZXIT-IYBDPMFKSA-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-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile?
The IUPAC name of 6-[4-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile (CID 25204272) is 6-[4-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile.
What is the SMILES notation for 6-[4-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile?
The canonical SMILES for 6-[4-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile is C[C@@H]1CN(CCCOc2ccc(-c3cc4c(ncn4C)c(C#N)n3)cc2C(F)(F)F)C[C@H](C)N1.
What is the InChIKey of 6-[4-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile?
The InChIKey is JJIXJXBRCRZXIT-IYBDPMFKSA-N. The full InChI is InChI=1S/C24H27F3N6O/c1-15-12-33(13-16(2)30-15)7-4-8-34-22-6-5-17(9-18(22)24(25,26)27)19-10-21-23(20(11-28)31-19)29-14-32(21)3/h5-6,9-10,14-16,30H,4,7-8,12-13H2,1-3H3/t15-,16+.
What are the key properties of 6-[4-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile?
6-[4-[3-[(3R,5S)-3,5-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-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile is sourced from PubChem (CID 25204272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).