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

C26H26F2N4O2 — CID 118059611

IUPAC4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzamide
SMILESCc1noc(C)c1-c1cnc2c(-c3ccc(C(N)=O)cc3)cn(CC3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C26H26F2N4O2/c1-15-23(16(2)34-31-15)20-11-22-24(30-12-20)21(18-3-5-19(6-4-18)25(29)33)14-32(22)13-17-7-9-26(27,28)10-8-17/h3-6,11-12,14,17H,7-10,13H2,1-2H3,(H2,29,33)
InChIKeyYMVDJKGVWZFZSD-UHFFFAOYSA-N
MW464.52 g/mol
LogP5.90
Rot. Bonds5

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

4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzamide (PubChem CID 118059611) has the molecular formula C26H26F2N4O2 and a molecular weight of 464.52 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]benzamide.

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]benzamide
PubChem CID118059611
Molecular FormulaC26H26F2N4O2
Molecular Weight464.52 g/mol
Exact Mass464.20
IUPAC Name4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzamide
SMILESCc1noc(C)c1-c1cnc2c(-c3ccc(C(N)=O)cc3)cn(CC3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C26H26F2N4O2/c1-15-23(16(2)34-31-15)20-11-22-24(30-12-20)21(18-3-5-19(6-4-18)25(29)33)14-32(22)13-17-7-9-26(27,28)10-8-17/h3-6,11-12,14,17H,7-10,13H2,1-2H3,(H2,29,33)
InChIKeyYMVDJKGVWZFZSD-UHFFFAOYSA-N
XLogP5.90
TPSA86.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.52
LogP ≤ 55.90
H-Bond Donors ≤ 51
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]benzamide?
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]benzamide (CID 118059611) is 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzamide.
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]benzamide?
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]benzamide is Cc1noc(C)c1-c1cnc2c(-c3ccc(C(N)=O)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]benzamide?
The InChIKey is YMVDJKGVWZFZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N4O2/c1-15-23(16(2)34-31-15)20-11-22-24(30-12-20)21(18-3-5-19(6-4-18)25(29)33)14-32(22)13-17-7-9-26(27,28)10-8-17/h3-6,11-12,14,17H,7-10,13H2,1-2H3,(H2,29,33).
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]benzamide?
4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzamide has a molecular weight of 464.52 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 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]benzamide is sourced from PubChem (CID 118059611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).