4-[[5-[(3-cyanophenyl)methoxy]-4,6-dimethyl-3-pyridinyl]methylamino]-2,5-difluorobenzonitrile

C23H18F2N4O — CID 58636781

IUPAC4-[[5-[(3-cyanophenyl)methoxy]-4,6-dimethyl-3-pyridinyl]methylamino]-2,5-difluorobenzonitrile
SMILESCc1ncc(CNc2cc(F)c(C#N)cc2F)c(C)c1OCc1cccc(C#N)c1
InChIInChI=1S/C23H18F2N4O/c1-14-19(12-29-22-8-20(24)18(10-27)7-21(22)25)11-28-15(2)23(14)30-13-17-5-3-4-16(6-17)9-26/h3-8,11,29H,12-13H2,1-2H3
InChIKeyDZEZGLVOBALKKJ-UHFFFAOYSA-N
MW404.42 g/mol
LogP4.91
Rot. Bonds6

About 4-[[5-[(3-cyanophenyl)methoxy]-4,6-dimethyl-3-pyridinyl]methylamino]-2,5-difluorobenzonitrile

4-[[5-[(3-cyanophenyl)methoxy]-4,6-dimethyl-3-pyridinyl]methylamino]-2,5-difluorobenzonitrile (PubChem CID 58636781) has the molecular formula C23H18F2N4O and a molecular weight of 404.42 g/mol. Its IUPAC name is 4-[[5-[(3-cyanophenyl)methoxy]-4,6-dimethyl-3-pyridinyl]methylamino]-2,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-[[5-[(3-cyanophenyl)methoxy]-4,6-dimethyl-3-pyridinyl]methylamino]-2,5-difluorobenzonitrile
PubChem CID58636781
Molecular FormulaC23H18F2N4O
Molecular Weight404.42 g/mol
Exact Mass404.14
IUPAC Name4-[[5-[(3-cyanophenyl)methoxy]-4,6-dimethyl-3-pyridinyl]methylamino]-2,5-difluorobenzonitrile
SMILESCc1ncc(CNc2cc(F)c(C#N)cc2F)c(C)c1OCc1cccc(C#N)c1
InChIInChI=1S/C23H18F2N4O/c1-14-19(12-29-22-8-20(24)18(10-27)7-21(22)25)11-28-15(2)23(14)30-13-17-5-3-4-16(6-17)9-26/h3-8,11,29H,12-13H2,1-2H3
InChIKeyDZEZGLVOBALKKJ-UHFFFAOYSA-N
XLogP4.91
TPSA81.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(3-cyanophenyl)methoxy]-4,6-dimethyl-3-pyridinyl]methylamino]-2,5-difluorobenzonitrile?
The IUPAC name of 4-[[5-[(3-cyanophenyl)methoxy]-4,6-dimethyl-3-pyridinyl]methylamino]-2,5-difluorobenzonitrile (CID 58636781) is 4-[[5-[(3-cyanophenyl)methoxy]-4,6-dimethyl-3-pyridinyl]methylamino]-2,5-difluorobenzonitrile.
What is the SMILES notation for 4-[[5-[(3-cyanophenyl)methoxy]-4,6-dimethyl-3-pyridinyl]methylamino]-2,5-difluorobenzonitrile?
The canonical SMILES for 4-[[5-[(3-cyanophenyl)methoxy]-4,6-dimethyl-3-pyridinyl]methylamino]-2,5-difluorobenzonitrile is Cc1ncc(CNc2cc(F)c(C#N)cc2F)c(C)c1OCc1cccc(C#N)c1.
What is the InChIKey of 4-[[5-[(3-cyanophenyl)methoxy]-4,6-dimethyl-3-pyridinyl]methylamino]-2,5-difluorobenzonitrile?
The InChIKey is DZEZGLVOBALKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N4O/c1-14-19(12-29-22-8-20(24)18(10-27)7-21(22)25)11-28-15(2)23(14)30-13-17-5-3-4-16(6-17)9-26/h3-8,11,29H,12-13H2,1-2H3.
What are the key properties of 4-[[5-[(3-cyanophenyl)methoxy]-4,6-dimethyl-3-pyridinyl]methylamino]-2,5-difluorobenzonitrile?
4-[[5-[(3-cyanophenyl)methoxy]-4,6-dimethyl-3-pyridinyl]methylamino]-2,5-difluorobenzonitrile has a molecular weight of 404.42 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(3-cyanophenyl)methoxy]-4,6-dimethyl-3-pyridinyl]methylamino]-2,5-difluorobenzonitrile is sourced from PubChem (CID 58636781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).