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

C20H17F2N3O3 — CID 156811457

IUPAC3-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2ccc3cc(C(=O)N4CCC(F)(F)CC4)cnc32)c1
InChIInChI=1S/C20H17F2N3O3/c21-20(22)5-8-24(9-6-20)18(26)15-10-13-4-7-25(17(13)23-12-15)16-3-1-2-14(11-16)19(27)28/h1-4,7,10-12H,5-6,8-9H2,(H,27,28)
InChIKeyZBCYJMYXUMCSRK-UHFFFAOYSA-N
MW385.37 g/mol
LogP3.60
Rot. Bonds3

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

3-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzoic acid (PubChem CID 156811457) has the molecular formula C20H17F2N3O3 and a molecular weight of 385.37 g/mol. Its IUPAC name is 3-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzoic acid
PubChem CID156811457
Molecular FormulaC20H17F2N3O3
Molecular Weight385.37 g/mol
Exact Mass385.12
IUPAC Name3-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2ccc3cc(C(=O)N4CCC(F)(F)CC4)cnc32)c1
InChIInChI=1S/C20H17F2N3O3/c21-20(22)5-8-24(9-6-20)18(26)15-10-13-4-7-25(17(13)23-12-15)16-3-1-2-14(11-16)19(27)28/h1-4,7,10-12H,5-6,8-9H2,(H,27,28)
InChIKeyZBCYJMYXUMCSRK-UHFFFAOYSA-N
XLogP3.60
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzoic acid?
The IUPAC name of 3-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzoic acid (CID 156811457) is 3-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzoic acid.
What is the SMILES notation for 3-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzoic acid?
The canonical SMILES for 3-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzoic acid is O=C(O)c1cccc(-n2ccc3cc(C(=O)N4CCC(F)(F)CC4)cnc32)c1.
What is the InChIKey of 3-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzoic acid?
The InChIKey is ZBCYJMYXUMCSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O3/c21-20(22)5-8-24(9-6-20)18(26)15-10-13-4-7-25(17(13)23-12-15)16-3-1-2-14(11-16)19(27)28/h1-4,7,10-12H,5-6,8-9H2,(H,27,28).
What are the key properties of 3-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzoic acid?
3-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzoic acid has a molecular weight of 385.37 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzoic acid is sourced from PubChem (CID 156811457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).