4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzonitrile

C26H24F2N4O — CID 118059321

IUPAC4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzonitrile
SMILESCc1noc(C)c1-c1cnc2c(-c3ccc(C#N)cc3)cn(CC3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C26H24F2N4O/c1-16-24(17(2)33-31-16)21-11-23-25(30-13-21)22(20-5-3-18(12-29)4-6-20)15-32(23)14-19-7-9-26(27,28)10-8-19/h3-6,11,13,15,19H,7-10,14H2,1-2H3
InChIKeyVXDVKQUAIODGJC-UHFFFAOYSA-N
MW446.50 g/mol
LogP6.67
Rot. Bonds4

About 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzonitrile

4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzonitrile (PubChem CID 118059321) has the molecular formula C26H24F2N4O and a molecular weight of 446.50 g/mol. Its IUPAC name is 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzonitrile
PubChem CID118059321
Molecular FormulaC26H24F2N4O
Molecular Weight446.50 g/mol
Exact Mass446.19
IUPAC Name4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzonitrile
SMILESCc1noc(C)c1-c1cnc2c(-c3ccc(C#N)cc3)cn(CC3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C26H24F2N4O/c1-16-24(17(2)33-31-16)21-11-23-25(30-13-21)22(20-5-3-18(12-29)4-6-20)15-32(23)14-19-7-9-26(27,28)10-8-19/h3-6,11,13,15,19H,7-10,14H2,1-2H3
InChIKeyVXDVKQUAIODGJC-UHFFFAOYSA-N
XLogP6.67
TPSA67.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.50
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzonitrile?
The IUPAC name of 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzonitrile (CID 118059321) is 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzonitrile.
What is the SMILES notation for 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzonitrile?
The canonical SMILES for 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzonitrile is Cc1noc(C)c1-c1cnc2c(-c3ccc(C#N)cc3)cn(CC3CCC(F)(F)CC3)c2c1.
What is the InChIKey of 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzonitrile?
The InChIKey is VXDVKQUAIODGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N4O/c1-16-24(17(2)33-31-16)21-11-23-25(30-13-21)22(20-5-3-18(12-29)4-6-20)15-32(23)14-19-7-9-26(27,28)10-8-19/h3-6,11,13,15,19H,7-10,14H2,1-2H3.
What are the key properties of 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzonitrile?
4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzonitrile has a molecular weight of 446.50 g/mol, XLogP of 6.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzonitrile is sourced from PubChem (CID 118059321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).