4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-(3-hydroxy-3-methylbutyl)pyrrolo[2,3-b]pyridin-1-yl]benzoic acid

C25H27F2N3O4 — CID 156811264

IUPAC4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-(3-hydroxy-3-methylbutyl)pyrrolo[2,3-b]pyridin-1-yl]benzoic acid
SMILESCC(C)(O)CCc1cc2cc(C(=O)N3CCC(F)(F)CC3)cnc2n1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H27F2N3O4/c1-24(2,34)8-7-20-14-17-13-18(22(31)29-11-9-25(26,27)10-12-29)15-28-21(17)30(20)19-5-3-16(4-6-19)23(32)33/h3-6,13-15,34H,7-12H2,1-2H3,(H,32,33)
InChIKeyNJLSFTFYBSUZIM-UHFFFAOYSA-N
MW471.50 g/mol
LogP4.30
Rot. Bonds6

About 4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-(3-hydroxy-3-methylbutyl)pyrrolo[2,3-b]pyridin-1-yl]benzoic acid

4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-(3-hydroxy-3-methylbutyl)pyrrolo[2,3-b]pyridin-1-yl]benzoic acid (PubChem CID 156811264) has the molecular formula C25H27F2N3O4 and a molecular weight of 471.50 g/mol. Its IUPAC name is 4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-(3-hydroxy-3-methylbutyl)pyrrolo[2,3-b]pyridin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-(3-hydroxy-3-methylbutyl)pyrrolo[2,3-b]pyridin-1-yl]benzoic acid
PubChem CID156811264
Molecular FormulaC25H27F2N3O4
Molecular Weight471.50 g/mol
Exact Mass471.20
IUPAC Name4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-(3-hydroxy-3-methylbutyl)pyrrolo[2,3-b]pyridin-1-yl]benzoic acid
SMILESCC(C)(O)CCc1cc2cc(C(=O)N3CCC(F)(F)CC3)cnc2n1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H27F2N3O4/c1-24(2,34)8-7-20-14-17-13-18(22(31)29-11-9-25(26,27)10-12-29)15-28-21(17)30(20)19-5-3-16(4-6-19)23(32)33/h3-6,13-15,34H,7-12H2,1-2H3,(H,32,33)
InChIKeyNJLSFTFYBSUZIM-UHFFFAOYSA-N
XLogP4.30
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.50
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-(3-hydroxy-3-methylbutyl)pyrrolo[2,3-b]pyridin-1-yl]benzoic acid?
The IUPAC name of 4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-(3-hydroxy-3-methylbutyl)pyrrolo[2,3-b]pyridin-1-yl]benzoic acid (CID 156811264) is 4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-(3-hydroxy-3-methylbutyl)pyrrolo[2,3-b]pyridin-1-yl]benzoic acid.
What is the SMILES notation for 4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-(3-hydroxy-3-methylbutyl)pyrrolo[2,3-b]pyridin-1-yl]benzoic acid?
The canonical SMILES for 4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-(3-hydroxy-3-methylbutyl)pyrrolo[2,3-b]pyridin-1-yl]benzoic acid is CC(C)(O)CCc1cc2cc(C(=O)N3CCC(F)(F)CC3)cnc2n1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-(3-hydroxy-3-methylbutyl)pyrrolo[2,3-b]pyridin-1-yl]benzoic acid?
The InChIKey is NJLSFTFYBSUZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N3O4/c1-24(2,34)8-7-20-14-17-13-18(22(31)29-11-9-25(26,27)10-12-29)15-28-21(17)30(20)19-5-3-16(4-6-19)23(32)33/h3-6,13-15,34H,7-12H2,1-2H3,(H,32,33).
What are the key properties of 4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-(3-hydroxy-3-methylbutyl)pyrrolo[2,3-b]pyridin-1-yl]benzoic acid?
4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-(3-hydroxy-3-methylbutyl)pyrrolo[2,3-b]pyridin-1-yl]benzoic acid has a molecular weight of 471.50 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-(3-hydroxy-3-methylbutyl)pyrrolo[2,3-b]pyridin-1-yl]benzoic acid is sourced from PubChem (CID 156811264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).