2,4-difluoro-3-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide

C16H11F2N3O3 — CID 68756471

IUPAC2,4-difluoro-3-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide
SMILESNC(=O)c1ccc(F)c(C(=O)c2c[nH]c3ncc(CO)cc23)c1F
InChIInChI=1S/C16H11F2N3O3/c17-11-2-1-8(15(19)24)13(18)12(11)14(23)10-5-21-16-9(10)3-7(6-22)4-20-16/h1-5,22H,6H2,(H2,19,24)(H,20,21)
InChIKeyLZQKIXSYAADBCN-UHFFFAOYSA-N
MW331.28 g/mol
LogP1.66
Rot. Bonds4

About 2,4-difluoro-3-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide

2,4-difluoro-3-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide (PubChem CID 68756471) has the molecular formula C16H11F2N3O3 and a molecular weight of 331.28 g/mol. Its IUPAC name is 2,4-difluoro-3-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide.

Molecular Properties

Compound Name2,4-difluoro-3-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide
PubChem CID68756471
Molecular FormulaC16H11F2N3O3
Molecular Weight331.28 g/mol
Exact Mass331.08
IUPAC Name2,4-difluoro-3-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide
SMILESNC(=O)c1ccc(F)c(C(=O)c2c[nH]c3ncc(CO)cc23)c1F
InChIInChI=1S/C16H11F2N3O3/c17-11-2-1-8(15(19)24)13(18)12(11)14(23)10-5-21-16-9(10)3-7(6-22)4-20-16/h1-5,22H,6H2,(H2,19,24)(H,20,21)
InChIKeyLZQKIXSYAADBCN-UHFFFAOYSA-N
XLogP1.66
TPSA109.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-3-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide?
The IUPAC name of 2,4-difluoro-3-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide (CID 68756471) is 2,4-difluoro-3-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide.
What is the SMILES notation for 2,4-difluoro-3-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide?
The canonical SMILES for 2,4-difluoro-3-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide is NC(=O)c1ccc(F)c(C(=O)c2c[nH]c3ncc(CO)cc23)c1F.
What is the InChIKey of 2,4-difluoro-3-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide?
The InChIKey is LZQKIXSYAADBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2N3O3/c17-11-2-1-8(15(19)24)13(18)12(11)14(23)10-5-21-16-9(10)3-7(6-22)4-20-16/h1-5,22H,6H2,(H2,19,24)(H,20,21).
What are the key properties of 2,4-difluoro-3-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide?
2,4-difluoro-3-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide has a molecular weight of 331.28 g/mol, XLogP of 1.66, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-3-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide is sourced from PubChem (CID 68756471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).