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

C24H28ClF3N6O — CID 67101484

IUPAC6-[4-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile;hydrochloride
SMILESCCC(Oc1ccc(-c2cc3c(ncn3C)c(C#N)n2)cc1C(F)(F)F)N1C[C@@H](C)N[C@@H](C)C1.Cl
InChIInChI=1S/C24H27F3N6O.ClH/c1-5-22(33-11-14(2)30-15(3)12-33)34-21-7-6-16(8-17(21)24(25,26)27)18-9-20-23(19(10-28)31-18)29-13-32(20)4;/h6-9,13-15,22,30H,5,11-12H2,1-4H3;1H/t14-,15+,22?;
InChIKeyKSKWUDYUYFVHHI-HTKAGTMTSA-N
MW508.98 g/mol
LogP4.74
Rot. Bonds5

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

6-[4-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile;hydrochloride (PubChem CID 67101484) has the molecular formula C24H28ClF3N6O and a molecular weight of 508.98 g/mol. Its IUPAC name is 6-[4-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile;hydrochloride.

Molecular Properties

Compound Name6-[4-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile;hydrochloride
PubChem CID67101484
Molecular FormulaC24H28ClF3N6O
Molecular Weight508.98 g/mol
Exact Mass508.20
IUPAC Name6-[4-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile;hydrochloride
SMILESCCC(Oc1ccc(-c2cc3c(ncn3C)c(C#N)n2)cc1C(F)(F)F)N1C[C@@H](C)N[C@@H](C)C1.Cl
InChIInChI=1S/C24H27F3N6O.ClH/c1-5-22(33-11-14(2)30-15(3)12-33)34-21-7-6-16(8-17(21)24(25,26)27)18-9-20-23(19(10-28)31-18)29-13-32(20)4;/h6-9,13-15,22,30H,5,11-12H2,1-4H3;1H/t14-,15+,22?;
InChIKeyKSKWUDYUYFVHHI-HTKAGTMTSA-N
XLogP4.74
TPSA79.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.98
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile;hydrochloride?
The IUPAC name of 6-[4-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile;hydrochloride (CID 67101484) is 6-[4-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile;hydrochloride.
What is the SMILES notation for 6-[4-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile;hydrochloride?
The canonical SMILES for 6-[4-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile;hydrochloride is CCC(Oc1ccc(-c2cc3c(ncn3C)c(C#N)n2)cc1C(F)(F)F)N1C[C@@H](C)N[C@@H](C)C1.Cl.
What is the InChIKey of 6-[4-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile;hydrochloride?
The InChIKey is KSKWUDYUYFVHHI-HTKAGTMTSA-N. The full InChI is InChI=1S/C24H27F3N6O.ClH/c1-5-22(33-11-14(2)30-15(3)12-33)34-21-7-6-16(8-17(21)24(25,26)27)18-9-20-23(19(10-28)31-18)29-13-32(20)4;/h6-9,13-15,22,30H,5,11-12H2,1-4H3;1H/t14-,15+,22?;.
What are the key properties of 6-[4-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile;hydrochloride?
6-[4-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile;hydrochloride has a molecular weight of 508.98 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile;hydrochloride is sourced from PubChem (CID 67101484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).