6-[[[4-cyano-3-[2-(trifluoromethyl)phenyl]phenyl]-(3-methylimidazol-4-yl)methoxy]methyl]-2-(3-hydroxypyrrolidin-1-yl)pyridine-3-carbonitrile

C30H25F3N6O2 — CID 11364985

IUPAC6-[[[4-cyano-3-[2-(trifluoromethyl)phenyl]phenyl]-(3-methylimidazol-4-yl)methoxy]methyl]-2-(3-hydroxypyrrolidin-1-yl)pyridine-3-carbonitrile
SMILESCn1cncc1C(OCc1ccc(C#N)c(N2CCC(O)C2)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C30H25F3N6O2/c1-38-18-36-15-27(38)28(41-17-22-9-8-21(14-35)29(37-22)39-11-10-23(40)16-39)19-6-7-20(13-34)25(12-19)24-4-2-3-5-26(24)30(31,32)33/h2-9,12,15,18,23,28,40H,10-11,16-17H2,1H3
InChIKeyCLEXPFRKZBZIKK-UHFFFAOYSA-N
MW558.56 g/mol
LogP5.12
Rot. Bonds7

About 6-[[[4-cyano-3-[2-(trifluoromethyl)phenyl]phenyl]-(3-methylimidazol-4-yl)methoxy]methyl]-2-(3-hydroxypyrrolidin-1-yl)pyridine-3-carbonitrile

6-[[[4-cyano-3-[2-(trifluoromethyl)phenyl]phenyl]-(3-methylimidazol-4-yl)methoxy]methyl]-2-(3-hydroxypyrrolidin-1-yl)pyridine-3-carbonitrile (PubChem CID 11364985) has the molecular formula C30H25F3N6O2 and a molecular weight of 558.56 g/mol. Its IUPAC name is 6-[[[4-cyano-3-[2-(trifluoromethyl)phenyl]phenyl]-(3-methylimidazol-4-yl)methoxy]methyl]-2-(3-hydroxypyrrolidin-1-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[[[4-cyano-3-[2-(trifluoromethyl)phenyl]phenyl]-(3-methylimidazol-4-yl)methoxy]methyl]-2-(3-hydroxypyrrolidin-1-yl)pyridine-3-carbonitrile
PubChem CID11364985
Molecular FormulaC30H25F3N6O2
Molecular Weight558.56 g/mol
Exact Mass558.20
IUPAC Name6-[[[4-cyano-3-[2-(trifluoromethyl)phenyl]phenyl]-(3-methylimidazol-4-yl)methoxy]methyl]-2-(3-hydroxypyrrolidin-1-yl)pyridine-3-carbonitrile
SMILESCn1cncc1C(OCc1ccc(C#N)c(N2CCC(O)C2)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C30H25F3N6O2/c1-38-18-36-15-27(38)28(41-17-22-9-8-21(14-35)29(37-22)39-11-10-23(40)16-39)19-6-7-20(13-34)25(12-19)24-4-2-3-5-26(24)30(31,32)33/h2-9,12,15,18,23,28,40H,10-11,16-17H2,1H3
InChIKeyCLEXPFRKZBZIKK-UHFFFAOYSA-N
XLogP5.12
TPSA110.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.56
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[[[4-cyano-3-[2-(trifluoromethyl)phenyl]phenyl]-(3-methylimidazol-4-yl)methoxy]methyl]-2-(3-hydroxypyrrolidin-1-yl)pyridine-3-carbonitrile?
The IUPAC name of 6-[[[4-cyano-3-[2-(trifluoromethyl)phenyl]phenyl]-(3-methylimidazol-4-yl)methoxy]methyl]-2-(3-hydroxypyrrolidin-1-yl)pyridine-3-carbonitrile (CID 11364985) is 6-[[[4-cyano-3-[2-(trifluoromethyl)phenyl]phenyl]-(3-methylimidazol-4-yl)methoxy]methyl]-2-(3-hydroxypyrrolidin-1-yl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-[[[4-cyano-3-[2-(trifluoromethyl)phenyl]phenyl]-(3-methylimidazol-4-yl)methoxy]methyl]-2-(3-hydroxypyrrolidin-1-yl)pyridine-3-carbonitrile?
The canonical SMILES for 6-[[[4-cyano-3-[2-(trifluoromethyl)phenyl]phenyl]-(3-methylimidazol-4-yl)methoxy]methyl]-2-(3-hydroxypyrrolidin-1-yl)pyridine-3-carbonitrile is Cn1cncc1C(OCc1ccc(C#N)c(N2CCC(O)C2)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1.
What is the InChIKey of 6-[[[4-cyano-3-[2-(trifluoromethyl)phenyl]phenyl]-(3-methylimidazol-4-yl)methoxy]methyl]-2-(3-hydroxypyrrolidin-1-yl)pyridine-3-carbonitrile?
The InChIKey is CLEXPFRKZBZIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N6O2/c1-38-18-36-15-27(38)28(41-17-22-9-8-21(14-35)29(37-22)39-11-10-23(40)16-39)19-6-7-20(13-34)25(12-19)24-4-2-3-5-26(24)30(31,32)33/h2-9,12,15,18,23,28,40H,10-11,16-17H2,1H3.
What are the key properties of 6-[[[4-cyano-3-[2-(trifluoromethyl)phenyl]phenyl]-(3-methylimidazol-4-yl)methoxy]methyl]-2-(3-hydroxypyrrolidin-1-yl)pyridine-3-carbonitrile?
6-[[[4-cyano-3-[2-(trifluoromethyl)phenyl]phenyl]-(3-methylimidazol-4-yl)methoxy]methyl]-2-(3-hydroxypyrrolidin-1-yl)pyridine-3-carbonitrile has a molecular weight of 558.56 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[4-cyano-3-[2-(trifluoromethyl)phenyl]phenyl]-(3-methylimidazol-4-yl)methoxy]methyl]-2-(3-hydroxypyrrolidin-1-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 11364985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).