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

C26H24F3N3O3 — CID 118059669

IUPAC4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]-3-fluorobenzoic acid
SMILESCc1noc(C)c1-c1cnc2c(c1)c(CC1CCC(F)(F)CC1)cn2-c1ccc(C(=O)O)cc1F
InChIInChI=1S/C26H24F3N3O3/c1-14-23(15(2)35-31-14)18-10-20-19(9-16-5-7-26(28,29)8-6-16)13-32(24(20)30-12-18)22-4-3-17(25(33)34)11-21(22)27/h3-4,10-13,16H,5-9H2,1-2H3,(H,33,34)
InChIKeyKGEILNGJDVGOLJ-UHFFFAOYSA-N
MW483.49 g/mol
LogP6.50
Rot. Bonds5

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

4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]-3-fluorobenzoic acid (PubChem CID 118059669) has the molecular formula C26H24F3N3O3 and a molecular weight of 483.49 g/mol. Its IUPAC name is 4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]-3-fluorobenzoic acid
PubChem CID118059669
Molecular FormulaC26H24F3N3O3
Molecular Weight483.49 g/mol
Exact Mass483.18
IUPAC Name4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]-3-fluorobenzoic acid
SMILESCc1noc(C)c1-c1cnc2c(c1)c(CC1CCC(F)(F)CC1)cn2-c1ccc(C(=O)O)cc1F
InChIInChI=1S/C26H24F3N3O3/c1-14-23(15(2)35-31-14)18-10-20-19(9-16-5-7-26(28,29)8-6-16)13-32(24(20)30-12-18)22-4-3-17(25(33)34)11-21(22)27/h3-4,10-13,16H,5-9H2,1-2H3,(H,33,34)
InChIKeyKGEILNGJDVGOLJ-UHFFFAOYSA-N
XLogP6.50
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.49
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]-3-fluorobenzoic acid (CID 118059669) is 4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]-3-fluorobenzoic acid is Cc1noc(C)c1-c1cnc2c(c1)c(CC1CCC(F)(F)CC1)cn2-c1ccc(C(=O)O)cc1F.
What is the InChIKey of 4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]-3-fluorobenzoic acid?
The InChIKey is KGEILNGJDVGOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O3/c1-14-23(15(2)35-31-14)18-10-20-19(9-16-5-7-26(28,29)8-6-16)13-32(24(20)30-12-18)22-4-3-17(25(33)34)11-21(22)27/h3-4,10-13,16H,5-9H2,1-2H3,(H,33,34).
What are the key properties of 4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]-3-fluorobenzoic acid?
4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]-3-fluorobenzoic acid has a molecular weight of 483.49 g/mol, XLogP of 6.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 118059669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).