3-(5,5-difluoro-4-oxopentyl)-N,5-dimethyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide

C15H17F2N3O2 — CID 157122285

IUPAC3-(5,5-difluoro-4-oxopentyl)-N,5-dimethyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide
SMILESCNC(=O)c1[nH]c2ccc(C)nc2c1CCCC(=O)C(F)F
InChIInChI=1S/C15H17F2N3O2/c1-8-6-7-10-12(19-8)9(13(20-10)15(22)18-2)4-3-5-11(21)14(16)17/h6-7,14,20H,3-5H2,1-2H3,(H,18,22)
InChIKeyAICMXVSXTVZOOT-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.39
Rot. Bonds6

About 3-(5,5-difluoro-4-oxopentyl)-N,5-dimethyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide

3-(5,5-difluoro-4-oxopentyl)-N,5-dimethyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide (PubChem CID 157122285) has the molecular formula C15H17F2N3O2 and a molecular weight of 309.32 g/mol. Its IUPAC name is 3-(5,5-difluoro-4-oxopentyl)-N,5-dimethyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-(5,5-difluoro-4-oxopentyl)-N,5-dimethyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide
PubChem CID157122285
Molecular FormulaC15H17F2N3O2
Molecular Weight309.32 g/mol
Exact Mass309.13
IUPAC Name3-(5,5-difluoro-4-oxopentyl)-N,5-dimethyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide
SMILESCNC(=O)c1[nH]c2ccc(C)nc2c1CCCC(=O)C(F)F
InChIInChI=1S/C15H17F2N3O2/c1-8-6-7-10-12(19-8)9(13(20-10)15(22)18-2)4-3-5-11(21)14(16)17/h6-7,14,20H,3-5H2,1-2H3,(H,18,22)
InChIKeyAICMXVSXTVZOOT-UHFFFAOYSA-N
XLogP2.39
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5,5-difluoro-4-oxopentyl)-N,5-dimethyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide?
The IUPAC name of 3-(5,5-difluoro-4-oxopentyl)-N,5-dimethyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide (CID 157122285) is 3-(5,5-difluoro-4-oxopentyl)-N,5-dimethyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-(5,5-difluoro-4-oxopentyl)-N,5-dimethyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide?
The canonical SMILES for 3-(5,5-difluoro-4-oxopentyl)-N,5-dimethyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide is CNC(=O)c1[nH]c2ccc(C)nc2c1CCCC(=O)C(F)F.
What is the InChIKey of 3-(5,5-difluoro-4-oxopentyl)-N,5-dimethyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide?
The InChIKey is AICMXVSXTVZOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N3O2/c1-8-6-7-10-12(19-8)9(13(20-10)15(22)18-2)4-3-5-11(21)14(16)17/h6-7,14,20H,3-5H2,1-2H3,(H,18,22).
What are the key properties of 3-(5,5-difluoro-4-oxopentyl)-N,5-dimethyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide?
3-(5,5-difluoro-4-oxopentyl)-N,5-dimethyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide has a molecular weight of 309.32 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,5-difluoro-4-oxopentyl)-N,5-dimethyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide is sourced from PubChem (CID 157122285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).