6-[4-[3-[1-hydroxyethyl(propan-2-yl)amino]propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile

C23H26F3N5O2 — CID 162561517

IUPAC6-[4-[3-[1-hydroxyethyl(propan-2-yl)amino]propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile
SMILESCC(C)N(CCCOc1ccc(-c2cc3c(ncn3C)c(C#N)n2)cc1C(F)(F)F)C(C)O
InChIInChI=1S/C23H26F3N5O2/c1-14(2)31(15(3)32)8-5-9-33-21-7-6-16(10-17(21)23(24,25)26)18-11-20-22(19(12-27)29-18)28-13-30(20)4/h6-7,10-11,13-15,32H,5,8-9H2,1-4H3
InChIKeyAJFVQALNQXWXOB-UHFFFAOYSA-N
MW461.49 g/mol
LogP4.34
Rot. Bonds8

About 6-[4-[3-[1-hydroxyethyl(propan-2-yl)amino]propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile

6-[4-[3-[1-hydroxyethyl(propan-2-yl)amino]propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile (PubChem CID 162561517) has the molecular formula C23H26F3N5O2 and a molecular weight of 461.49 g/mol. Its IUPAC name is 6-[4-[3-[1-hydroxyethyl(propan-2-yl)amino]propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile.

Molecular Properties

Compound Name6-[4-[3-[1-hydroxyethyl(propan-2-yl)amino]propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile
PubChem CID162561517
Molecular FormulaC23H26F3N5O2
Molecular Weight461.49 g/mol
Exact Mass461.20
IUPAC Name6-[4-[3-[1-hydroxyethyl(propan-2-yl)amino]propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile
SMILESCC(C)N(CCCOc1ccc(-c2cc3c(ncn3C)c(C#N)n2)cc1C(F)(F)F)C(C)O
InChIInChI=1S/C23H26F3N5O2/c1-14(2)31(15(3)32)8-5-9-33-21-7-6-16(10-17(21)23(24,25)26)18-11-20-22(19(12-27)29-18)28-13-30(20)4/h6-7,10-11,13-15,32H,5,8-9H2,1-4H3
InChIKeyAJFVQALNQXWXOB-UHFFFAOYSA-N
XLogP4.34
TPSA87.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-[1-hydroxyethyl(propan-2-yl)amino]propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile?
The IUPAC name of 6-[4-[3-[1-hydroxyethyl(propan-2-yl)amino]propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile (CID 162561517) is 6-[4-[3-[1-hydroxyethyl(propan-2-yl)amino]propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile.
What is the SMILES notation for 6-[4-[3-[1-hydroxyethyl(propan-2-yl)amino]propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile?
The canonical SMILES for 6-[4-[3-[1-hydroxyethyl(propan-2-yl)amino]propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile is CC(C)N(CCCOc1ccc(-c2cc3c(ncn3C)c(C#N)n2)cc1C(F)(F)F)C(C)O.
What is the InChIKey of 6-[4-[3-[1-hydroxyethyl(propan-2-yl)amino]propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile?
The InChIKey is AJFVQALNQXWXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O2/c1-14(2)31(15(3)32)8-5-9-33-21-7-6-16(10-17(21)23(24,25)26)18-11-20-22(19(12-27)29-18)28-13-30(20)4/h6-7,10-11,13-15,32H,5,8-9H2,1-4H3.
What are the key properties of 6-[4-[3-[1-hydroxyethyl(propan-2-yl)amino]propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile?
6-[4-[3-[1-hydroxyethyl(propan-2-yl)amino]propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile has a molecular weight of 461.49 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-[1-hydroxyethyl(propan-2-yl)amino]propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile is sourced from PubChem (CID 162561517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).