1-methyl-6-[4-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile;hydrochloride

C25H30ClF3N6O — CID 25204405

IUPAC1-methyl-6-[4-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile;hydrochloride
SMILESCC(C)[C@H]1CN(CCCOc2ccc(-c3cc4c(ncn4C)c(C#N)n3)cc2C(F)(F)F)CCN1.Cl
InChIInChI=1S/C25H29F3N6O.ClH/c1-16(2)21-14-34(9-7-30-21)8-4-10-35-23-6-5-17(11-18(23)25(26,27)28)19-12-22-24(20(13-29)32-19)31-15-33(22)3;/h5-6,11-12,15-16,21,30H,4,7-10,14H2,1-3H3;1H/t21-;/m1./s1
InChIKeyHQTGMEXLSWYMET-ZMBIFBSDSA-N
MW523.00 g/mol
LogP4.65
Rot. Bonds7

About 1-methyl-6-[4-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile;hydrochloride

1-methyl-6-[4-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile;hydrochloride (PubChem CID 25204405) has the molecular formula C25H30ClF3N6O and a molecular weight of 523.00 g/mol. Its IUPAC name is 1-methyl-6-[4-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile;hydrochloride.

Molecular Properties

Compound Name1-methyl-6-[4-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile;hydrochloride
PubChem CID25204405
Molecular FormulaC25H30ClF3N6O
Molecular Weight523.00 g/mol
Exact Mass522.21
IUPAC Name1-methyl-6-[4-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile;hydrochloride
SMILESCC(C)[C@H]1CN(CCCOc2ccc(-c3cc4c(ncn4C)c(C#N)n3)cc2C(F)(F)F)CCN1.Cl
InChIInChI=1S/C25H29F3N6O.ClH/c1-16(2)21-14-34(9-7-30-21)8-4-10-35-23-6-5-17(11-18(23)25(26,27)28)19-12-22-24(20(13-29)32-19)31-15-33(22)3;/h5-6,11-12,15-16,21,30H,4,7-10,14H2,1-3H3;1H/t21-;/m1./s1
InChIKeyHQTGMEXLSWYMET-ZMBIFBSDSA-N
XLogP4.65
TPSA79.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.00
LogP ≤ 54.65
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 1-methyl-6-[4-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile;hydrochloride?
The IUPAC name of 1-methyl-6-[4-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile;hydrochloride (CID 25204405) is 1-methyl-6-[4-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile;hydrochloride.
What is the SMILES notation for 1-methyl-6-[4-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile;hydrochloride?
The canonical SMILES for 1-methyl-6-[4-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile;hydrochloride is CC(C)[C@H]1CN(CCCOc2ccc(-c3cc4c(ncn4C)c(C#N)n3)cc2C(F)(F)F)CCN1.Cl.
What is the InChIKey of 1-methyl-6-[4-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile;hydrochloride?
The InChIKey is HQTGMEXLSWYMET-ZMBIFBSDSA-N. The full InChI is InChI=1S/C25H29F3N6O.ClH/c1-16(2)21-14-34(9-7-30-21)8-4-10-35-23-6-5-17(11-18(23)25(26,27)28)19-12-22-24(20(13-29)32-19)31-15-33(22)3;/h5-6,11-12,15-16,21,30H,4,7-10,14H2,1-3H3;1H/t21-;/m1./s1.
What are the key properties of 1-methyl-6-[4-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile;hydrochloride?
1-methyl-6-[4-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile;hydrochloride has a molecular weight of 523.00 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-[4-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile;hydrochloride is sourced from PubChem (CID 25204405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).