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

C25H24F2N4O3 — CID 90426053

IUPAC6-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxylic acid
SMILESCc1noc(C)c1-c1cnc2c(c1)c(CC1CCC(F)(F)CC1)cn2-c1ccc(C(=O)O)cn1
InChIInChI=1S/C25H24F2N4O3/c1-14-22(15(2)34-30-14)18-10-20-19(9-16-5-7-25(26,27)8-6-16)13-31(23(20)29-12-18)21-4-3-17(11-28-21)24(32)33/h3-4,10-13,16H,5-9H2,1-2H3,(H,32,33)
InChIKeyIUJYCSNPPOIKMT-UHFFFAOYSA-N
MW466.49 g/mol
LogP5.76
Rot. Bonds5

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

6-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxylic acid (PubChem CID 90426053) has the molecular formula C25H24F2N4O3 and a molecular weight of 466.49 g/mol. Its IUPAC name is 6-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxylic acid
PubChem CID90426053
Molecular FormulaC25H24F2N4O3
Molecular Weight466.49 g/mol
Exact Mass466.18
IUPAC Name6-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxylic acid
SMILESCc1noc(C)c1-c1cnc2c(c1)c(CC1CCC(F)(F)CC1)cn2-c1ccc(C(=O)O)cn1
InChIInChI=1S/C25H24F2N4O3/c1-14-22(15(2)34-30-14)18-10-20-19(9-16-5-7-25(26,27)8-6-16)13-31(23(20)29-12-18)21-4-3-17(11-28-21)24(32)33/h3-4,10-13,16H,5-9H2,1-2H3,(H,32,33)
InChIKeyIUJYCSNPPOIKMT-UHFFFAOYSA-N
XLogP5.76
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.49
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxylic acid (CID 90426053) is 6-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxylic acid is Cc1noc(C)c1-c1cnc2c(c1)c(CC1CCC(F)(F)CC1)cn2-c1ccc(C(=O)O)cn1.
What is the InChIKey of 6-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is IUJYCSNPPOIKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N4O3/c1-14-22(15(2)34-30-14)18-10-20-19(9-16-5-7-25(26,27)8-6-16)13-31(23(20)29-12-18)21-4-3-17(11-28-21)24(32)33/h3-4,10-13,16H,5-9H2,1-2H3,(H,32,33).
What are the key properties of 6-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxylic acid?
6-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 466.49 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 90426053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).