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

C19H16F2N4O3 — CID 156810783

IUPAC5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(-n2ccc3cc(C(=O)N4CCC(F)(F)CC4)cnc32)cn1
InChIInChI=1S/C19H16F2N4O3/c20-19(21)4-7-24(8-5-19)17(26)13-9-12-3-6-25(16(12)23-10-13)14-1-2-15(18(27)28)22-11-14/h1-3,6,9-11H,4-5,7-8H2,(H,27,28)
InChIKeyIFXRIRCSSXCDCW-UHFFFAOYSA-N
MW386.36 g/mol
LogP2.99
Rot. Bonds3

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

5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-2-carboxylic acid (PubChem CID 156810783) has the molecular formula C19H16F2N4O3 and a molecular weight of 386.36 g/mol. Its IUPAC name is 5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-2-carboxylic acid
PubChem CID156810783
Molecular FormulaC19H16F2N4O3
Molecular Weight386.36 g/mol
Exact Mass386.12
IUPAC Name5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(-n2ccc3cc(C(=O)N4CCC(F)(F)CC4)cnc32)cn1
InChIInChI=1S/C19H16F2N4O3/c20-19(21)4-7-24(8-5-19)17(26)13-9-12-3-6-25(16(12)23-10-13)14-1-2-15(18(27)28)22-11-14/h1-3,6,9-11H,4-5,7-8H2,(H,27,28)
InChIKeyIFXRIRCSSXCDCW-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 5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-2-carboxylic acid (CID 156810783) is 5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-2-carboxylic acid is O=C(O)c1ccc(-n2ccc3cc(C(=O)N4CCC(F)(F)CC4)cnc32)cn1.
What is the InChIKey of 5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-2-carboxylic acid?
The InChIKey is IFXRIRCSSXCDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N4O3/c20-19(21)4-7-24(8-5-19)17(26)13-9-12-3-6-25(16(12)23-10-13)14-1-2-15(18(27)28)22-11-14/h1-3,6,9-11H,4-5,7-8H2,(H,27,28).
What are the key properties of 5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-2-carboxylic acid?
5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-2-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 5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 156810783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).