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

C26H22F5N3O4 — CID 160781546

IUPAC4-[1-(4,4-difluorocyclohexyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid
SMILESCc1noc(C)c1-c1cnc2c(c1)c(-c1ccc(C(=O)O)cc1OC(F)(F)F)cn2C1CCC(F)(F)CC1
InChIInChI=1S/C26H22F5N3O4/c1-13-22(14(2)38-33-13)16-9-19-20(18-4-3-15(24(35)36)10-21(18)37-26(29,30)31)12-34(23(19)32-11-16)17-5-7-25(27,28)8-6-17/h3-4,9-12,17H,5-8H2,1-2H3,(H,35,36)
InChIKeySAQMEMDUVUBVQQ-UHFFFAOYSA-N
MW535.47 g/mol
LogP7.32
Rot. Bonds5

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

4-[1-(4,4-difluorocyclohexyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid (PubChem CID 160781546) has the molecular formula C26H22F5N3O4 and a molecular weight of 535.47 g/mol. Its IUPAC name is 4-[1-(4,4-difluorocyclohexyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name4-[1-(4,4-difluorocyclohexyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid
PubChem CID160781546
Molecular FormulaC26H22F5N3O4
Molecular Weight535.47 g/mol
Exact Mass535.15
IUPAC Name4-[1-(4,4-difluorocyclohexyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid
SMILESCc1noc(C)c1-c1cnc2c(c1)c(-c1ccc(C(=O)O)cc1OC(F)(F)F)cn2C1CCC(F)(F)CC1
InChIInChI=1S/C26H22F5N3O4/c1-13-22(14(2)38-33-13)16-9-19-20(18-4-3-15(24(35)36)10-21(18)37-26(29,30)31)12-34(23(19)32-11-16)17-5-7-25(27,28)8-6-17/h3-4,9-12,17H,5-8H2,1-2H3,(H,35,36)
InChIKeySAQMEMDUVUBVQQ-UHFFFAOYSA-N
XLogP7.32
TPSA90.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.47
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4,4-difluorocyclohexyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid?
The IUPAC name of 4-[1-(4,4-difluorocyclohexyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid (CID 160781546) is 4-[1-(4,4-difluorocyclohexyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 4-[1-(4,4-difluorocyclohexyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 4-[1-(4,4-difluorocyclohexyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid is Cc1noc(C)c1-c1cnc2c(c1)c(-c1ccc(C(=O)O)cc1OC(F)(F)F)cn2C1CCC(F)(F)CC1.
What is the InChIKey of 4-[1-(4,4-difluorocyclohexyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid?
The InChIKey is SAQMEMDUVUBVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F5N3O4/c1-13-22(14(2)38-33-13)16-9-19-20(18-4-3-15(24(35)36)10-21(18)37-26(29,30)31)12-34(23(19)32-11-16)17-5-7-25(27,28)8-6-17/h3-4,9-12,17H,5-8H2,1-2H3,(H,35,36).
What are the key properties of 4-[1-(4,4-difluorocyclohexyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid?
4-[1-(4,4-difluorocyclohexyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid has a molecular weight of 535.47 g/mol, XLogP of 7.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4,4-difluorocyclohexyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 160781546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).