1-[(3,4-difluorophenyl)methyl]-N-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]-2-oxopyridine-3-carboxamide

C25H17F3N4O2S — CID 59362731

IUPAC1-[(3,4-difluorophenyl)methyl]-N-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]-2-oxopyridine-3-carboxamide
SMILESO=C(NCc1ccc(-c2c[nH]c3ncc(F)cc23)s1)c1cccn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C25H17F3N4O2S/c26-15-9-18-19(12-30-23(18)29-10-15)22-6-4-16(35-22)11-31-24(33)17-2-1-7-32(25(17)34)13-14-3-5-20(27)21(28)8-14/h1-10,12H,11,13H2,(H,29,30)(H,31,33)
InChIKeyACSFCLRLUOHJNQ-UHFFFAOYSA-N
MW494.50 g/mol
LogP4.85
Rot. Bonds6

About 1-[(3,4-difluorophenyl)methyl]-N-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]-2-oxopyridine-3-carboxamide

1-[(3,4-difluorophenyl)methyl]-N-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]-2-oxopyridine-3-carboxamide (PubChem CID 59362731) has the molecular formula C25H17F3N4O2S and a molecular weight of 494.50 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-N-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]-2-oxopyridine-3-carboxamide
PubChem CID59362731
Molecular FormulaC25H17F3N4O2S
Molecular Weight494.50 g/mol
Exact Mass494.10
IUPAC Name1-[(3,4-difluorophenyl)methyl]-N-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]-2-oxopyridine-3-carboxamide
SMILESO=C(NCc1ccc(-c2c[nH]c3ncc(F)cc23)s1)c1cccn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C25H17F3N4O2S/c26-15-9-18-19(12-30-23(18)29-10-15)22-6-4-16(35-22)11-31-24(33)17-2-1-7-32(25(17)34)13-14-3-5-20(27)21(28)8-14/h1-10,12H,11,13H2,(H,29,30)(H,31,33)
InChIKeyACSFCLRLUOHJNQ-UHFFFAOYSA-N
XLogP4.85
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]-2-oxopyridine-3-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]-2-oxopyridine-3-carboxamide (CID 59362731) is 1-[(3,4-difluorophenyl)methyl]-N-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]-2-oxopyridine-3-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-N-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]-2-oxopyridine-3-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]-2-oxopyridine-3-carboxamide is O=C(NCc1ccc(-c2c[nH]c3ncc(F)cc23)s1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-N-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]-2-oxopyridine-3-carboxamide?
The InChIKey is ACSFCLRLUOHJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N4O2S/c26-15-9-18-19(12-30-23(18)29-10-15)22-6-4-16(35-22)11-31-24(33)17-2-1-7-32(25(17)34)13-14-3-5-20(27)21(28)8-14/h1-10,12H,11,13H2,(H,29,30)(H,31,33).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]-2-oxopyridine-3-carboxamide?
1-[(3,4-difluorophenyl)methyl]-N-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]-2-oxopyridine-3-carboxamide has a molecular weight of 494.50 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-N-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 59362731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).