2-(2-cyanophenyl)-6-[6-(difluoromethoxy)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]benzonitrile

C28H22F2N4O2 — CID 166967277

IUPAC2-(2-cyanophenyl)-6-[6-(difluoromethoxy)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]benzonitrile
SMILESC[C@@H]1CCCN1Cc1cc2nc(-c3cccc(-c4ccccc4C#N)c3C#N)oc2cc1OC(F)F
InChIInChI=1S/C28H22F2N4O2/c1-17-6-5-11-34(17)16-19-12-24-26(13-25(19)36-28(29)30)35-27(33-24)22-10-4-9-21(23(22)15-32)20-8-3-2-7-18(20)14-31/h2-4,7-10,12-13,17,28H,5-6,11,16H2,1H3/t17-/m1/s1
InChIKeyJGZCKIHEABYFDY-QGZVFWFLSA-N
MW484.51 g/mol
LogP6.49
Rot. Bonds6

About 2-(2-cyanophenyl)-6-[6-(difluoromethoxy)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]benzonitrile

2-(2-cyanophenyl)-6-[6-(difluoromethoxy)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]benzonitrile (PubChem CID 166967277) has the molecular formula C28H22F2N4O2 and a molecular weight of 484.51 g/mol. Its IUPAC name is 2-(2-cyanophenyl)-6-[6-(difluoromethoxy)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]benzonitrile.

Molecular Properties

Compound Name2-(2-cyanophenyl)-6-[6-(difluoromethoxy)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]benzonitrile
PubChem CID166967277
Molecular FormulaC28H22F2N4O2
Molecular Weight484.51 g/mol
Exact Mass484.17
IUPAC Name2-(2-cyanophenyl)-6-[6-(difluoromethoxy)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]benzonitrile
SMILESC[C@@H]1CCCN1Cc1cc2nc(-c3cccc(-c4ccccc4C#N)c3C#N)oc2cc1OC(F)F
InChIInChI=1S/C28H22F2N4O2/c1-17-6-5-11-34(17)16-19-12-24-26(13-25(19)36-28(29)30)35-27(33-24)22-10-4-9-21(23(22)15-32)20-8-3-2-7-18(20)14-31/h2-4,7-10,12-13,17,28H,5-6,11,16H2,1H3/t17-/m1/s1
InChIKeyJGZCKIHEABYFDY-QGZVFWFLSA-N
XLogP6.49
TPSA86.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.51
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanophenyl)-6-[6-(difluoromethoxy)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]benzonitrile?
The IUPAC name of 2-(2-cyanophenyl)-6-[6-(difluoromethoxy)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]benzonitrile (CID 166967277) is 2-(2-cyanophenyl)-6-[6-(difluoromethoxy)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]benzonitrile.
What is the SMILES notation for 2-(2-cyanophenyl)-6-[6-(difluoromethoxy)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]benzonitrile?
The canonical SMILES for 2-(2-cyanophenyl)-6-[6-(difluoromethoxy)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]benzonitrile is C[C@@H]1CCCN1Cc1cc2nc(-c3cccc(-c4ccccc4C#N)c3C#N)oc2cc1OC(F)F.
What is the InChIKey of 2-(2-cyanophenyl)-6-[6-(difluoromethoxy)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]benzonitrile?
The InChIKey is JGZCKIHEABYFDY-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H22F2N4O2/c1-17-6-5-11-34(17)16-19-12-24-26(13-25(19)36-28(29)30)35-27(33-24)22-10-4-9-21(23(22)15-32)20-8-3-2-7-18(20)14-31/h2-4,7-10,12-13,17,28H,5-6,11,16H2,1H3/t17-/m1/s1.
What are the key properties of 2-(2-cyanophenyl)-6-[6-(difluoromethoxy)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]benzonitrile?
2-(2-cyanophenyl)-6-[6-(difluoromethoxy)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]benzonitrile has a molecular weight of 484.51 g/mol, XLogP of 6.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanophenyl)-6-[6-(difluoromethoxy)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]benzonitrile is sourced from PubChem (CID 166967277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).