6-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carbaldehyde;methanol

C20H20F2N4O3 — CID 163260946

IUPAC6-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carbaldehyde;methanol
SMILESCO.O=Cc1ccc(-n2ccc3cc(C(=O)N4CCC(F)(F)CC4)cnc32)nc1
InChIInChI=1S/C19H16F2N4O2.CH4O/c20-19(21)4-7-24(8-5-19)18(27)15-9-14-3-6-25(17(14)23-11-15)16-2-1-13(12-26)10-22-16;1-2/h1-3,6,9-12H,4-5,7-8H2;2H,1H3
InChIKeyAWHWANXKWXMINX-UHFFFAOYSA-N
MW402.40 g/mol
LogP2.71
Rot. Bonds3

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

6-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carbaldehyde;methanol (PubChem CID 163260946) has the molecular formula C20H20F2N4O3 and a molecular weight of 402.40 g/mol. Its IUPAC name is 6-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carbaldehyde;methanol.

Molecular Properties

Compound Name6-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carbaldehyde;methanol
PubChem CID163260946
Molecular FormulaC20H20F2N4O3
Molecular Weight402.40 g/mol
Exact Mass402.15
IUPAC Name6-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carbaldehyde;methanol
SMILESCO.O=Cc1ccc(-n2ccc3cc(C(=O)N4CCC(F)(F)CC4)cnc32)nc1
InChIInChI=1S/C19H16F2N4O2.CH4O/c20-19(21)4-7-24(8-5-19)18(27)15-9-14-3-6-25(17(14)23-11-15)16-2-1-13(12-26)10-22-16;1-2/h1-3,6,9-12H,4-5,7-8H2;2H,1H3
InChIKeyAWHWANXKWXMINX-UHFFFAOYSA-N
XLogP2.71
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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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-carbaldehyde;methanol?
The IUPAC name of 6-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carbaldehyde;methanol (CID 163260946) is 6-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carbaldehyde;methanol.
What is the SMILES notation for 6-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carbaldehyde;methanol?
The canonical SMILES for 6-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carbaldehyde;methanol is CO.O=Cc1ccc(-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-carbaldehyde;methanol?
The InChIKey is AWHWANXKWXMINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N4O2.CH4O/c20-19(21)4-7-24(8-5-19)18(27)15-9-14-3-6-25(17(14)23-11-15)16-2-1-13(12-26)10-22-16;1-2/h1-3,6,9-12H,4-5,7-8H2;2H,1H3.
What are the key properties of 6-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carbaldehyde;methanol?
6-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carbaldehyde;methanol has a molecular weight of 402.40 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 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-carbaldehyde;methanol is sourced from PubChem (CID 163260946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).