6-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxylic acid

C19H16F2N4O3 — CID 156811210

IUPAC6-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(-n2ccc3cc(C(=O)N4CCC(F)(F)CC4)cnc32)nc1
InChIInChI=1S/C19H16F2N4O3/c20-19(21)4-7-24(8-5-19)17(26)14-9-12-3-6-25(16(12)23-11-14)15-2-1-13(10-22-15)18(27)28/h1-3,6,9-11H,4-5,7-8H2,(H,27,28)
InChIKeyXAAZXMVAKNQIEW-UHFFFAOYSA-N
MW386.36 g/mol
LogP2.99
Rot. Bonds3

About 6-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxylic acid

6-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxylic acid (PubChem CID 156811210) has the molecular formula C19H16F2N4O3 and a molecular weight of 386.36 g/mol. Its IUPAC name is 6-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxylic acid
PubChem CID156811210
Molecular FormulaC19H16F2N4O3
Molecular Weight386.36 g/mol
Exact Mass386.12
IUPAC Name6-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(-n2ccc3cc(C(=O)N4CCC(F)(F)CC4)cnc32)nc1
InChIInChI=1S/C19H16F2N4O3/c20-19(21)4-7-24(8-5-19)17(26)14-9-12-3-6-25(16(12)23-11-14)15-2-1-13(10-22-15)18(27)28/h1-3,6,9-11H,4-5,7-8H2,(H,27,28)
InChIKeyXAAZXMVAKNQIEW-UHFFFAOYSA-N
XLogP2.99
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxylic acid (CID 156811210) is 6-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxylic acid is O=C(O)c1ccc(-n2ccc3cc(C(=O)N4CCC(F)(F)CC4)cnc32)nc1.
What is the InChIKey of 6-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is XAAZXMVAKNQIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N4O3/c20-19(21)4-7-24(8-5-19)17(26)14-9-12-3-6-25(16(12)23-11-14)15-2-1-13(10-22-15)18(27)28/h1-3,6,9-11H,4-5,7-8H2,(H,27,28).
What are the key properties of 6-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxylic acid?
6-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 386.36 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 156811210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).