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

C28H27F2N3O4 — CID 160665905

IUPAC4-[1-(dicyclopropylmethyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(2,2-difluoroethoxy)benzoic acid
SMILESCc1noc(C)c1-c1cnc2c(c1)c(-c1ccc(C(=O)O)cc1OCC(F)F)cn2C(C1CC1)C1CC1
InChIInChI=1S/C28H27F2N3O4/c1-14-25(15(2)37-32-14)19-9-21-22(20-8-7-18(28(34)35)10-23(20)36-13-24(29)30)12-33(27(21)31-11-19)26(16-3-4-16)17-5-6-17/h7-12,16-17,24,26H,3-6,13H2,1-2H3,(H,34,35)
InChIKeyRMHGLEZMEDFCIC-UHFFFAOYSA-N
MW507.54 g/mol
LogP6.68
Rot. Bonds9

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

4-[1-(dicyclopropylmethyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(2,2-difluoroethoxy)benzoic acid (PubChem CID 160665905) has the molecular formula C28H27F2N3O4 and a molecular weight of 507.54 g/mol. Its IUPAC name is 4-[1-(dicyclopropylmethyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(2,2-difluoroethoxy)benzoic acid.

Molecular Properties

Compound Name4-[1-(dicyclopropylmethyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(2,2-difluoroethoxy)benzoic acid
PubChem CID160665905
Molecular FormulaC28H27F2N3O4
Molecular Weight507.54 g/mol
Exact Mass507.20
IUPAC Name4-[1-(dicyclopropylmethyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(2,2-difluoroethoxy)benzoic acid
SMILESCc1noc(C)c1-c1cnc2c(c1)c(-c1ccc(C(=O)O)cc1OCC(F)F)cn2C(C1CC1)C1CC1
InChIInChI=1S/C28H27F2N3O4/c1-14-25(15(2)37-32-14)19-9-21-22(20-8-7-18(28(34)35)10-23(20)36-13-24(29)30)12-33(27(21)31-11-19)26(16-3-4-16)17-5-6-17/h7-12,16-17,24,26H,3-6,13H2,1-2H3,(H,34,35)
InChIKeyRMHGLEZMEDFCIC-UHFFFAOYSA-N
XLogP6.68
TPSA90.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.54
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-[1-(dicyclopropylmethyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxylic acid
CID 160526994
4-[1-[2-(azetidin-1-yl)pyrimidin-5-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-chloro-5-(2,2-difluoroethoxy)benzoic acid
CID 157445356
4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-3-yl]-3-methoxybenzoic acid
CID 159533614
4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-fluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid
CID 159665306
4-[1-(3-cyano-2-pyridinyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-propan-2-yloxybenzoic acid
CID 161499794
4-[1-(3-cyano-2-pyridinyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid
CID 161252516
4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]-3,5-dipropoxybenzoic acid
CID 166784124
3-[1-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
CID 159415791
3-chloro-5-cyclopropyloxy-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
CID 159913327
6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazine-2-carboxylic acid
CID 166784118
3-chloro-4-[1-(3-cyano-2-pyridinyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-cyclobutyloxybenzoic acid
CID 159899552
4-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
CID 118059485

Frequently Asked Questions

What is the IUPAC name of 4-[1-(dicyclopropylmethyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(2,2-difluoroethoxy)benzoic acid?
The IUPAC name of 4-[1-(dicyclopropylmethyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(2,2-difluoroethoxy)benzoic acid (CID 160665905) is 4-[1-(dicyclopropylmethyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(2,2-difluoroethoxy)benzoic acid.
What is the SMILES notation for 4-[1-(dicyclopropylmethyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(2,2-difluoroethoxy)benzoic acid?
The canonical SMILES for 4-[1-(dicyclopropylmethyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(2,2-difluoroethoxy)benzoic acid is Cc1noc(C)c1-c1cnc2c(c1)c(-c1ccc(C(=O)O)cc1OCC(F)F)cn2C(C1CC1)C1CC1.
What is the InChIKey of 4-[1-(dicyclopropylmethyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(2,2-difluoroethoxy)benzoic acid?
The InChIKey is RMHGLEZMEDFCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N3O4/c1-14-25(15(2)37-32-14)19-9-21-22(20-8-7-18(28(34)35)10-23(20)36-13-24(29)30)12-33(27(21)31-11-19)26(16-3-4-16)17-5-6-17/h7-12,16-17,24,26H,3-6,13H2,1-2H3,(H,34,35).
What are the key properties of 4-[1-(dicyclopropylmethyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(2,2-difluoroethoxy)benzoic acid?
4-[1-(dicyclopropylmethyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(2,2-difluoroethoxy)benzoic acid has a molecular weight of 507.54 g/mol, XLogP of 6.68, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(dicyclopropylmethyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(2,2-difluoroethoxy)benzoic acid is sourced from PubChem (CID 160665905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).