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

C31H22F2N4O2S — CID 24861061

IUPAC1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]pyridine-3-carboxamide
SMILESO=C(NCc1cccc(-c2c[nH]c3ncc(-c4ccsc4)cc23)c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C31H22F2N4O2S/c32-27-7-6-20(12-28(27)33)17-37-9-2-5-24(31(37)39)30(38)36-14-19-3-1-4-21(11-19)26-16-35-29-25(26)13-23(15-34-29)22-8-10-40-18-22/h1-13,15-16,18H,14,17H2,(H,34,35)(H,36,38)
InChIKeyTUGYEYQSTOVYFA-UHFFFAOYSA-N
MW552.61 g/mol
LogP6.38
Rot. Bonds7

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

1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]pyridine-3-carboxamide (PubChem CID 24861061) has the molecular formula C31H22F2N4O2S and a molecular weight of 552.61 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]pyridine-3-carboxamide
PubChem CID24861061
Molecular FormulaC31H22F2N4O2S
Molecular Weight552.61 g/mol
Exact Mass552.14
IUPAC Name1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]pyridine-3-carboxamide
SMILESO=C(NCc1cccc(-c2c[nH]c3ncc(-c4ccsc4)cc23)c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C31H22F2N4O2S/c32-27-7-6-20(12-28(27)33)17-37-9-2-5-24(31(37)39)30(38)36-14-19-3-1-4-21(11-19)26-16-35-29-25(26)13-23(15-34-29)22-8-10-40-18-22/h1-13,15-16,18H,14,17H2,(H,34,35)(H,36,38)
InChIKeyTUGYEYQSTOVYFA-UHFFFAOYSA-N
XLogP6.38
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.61
LogP ≤ 56.38
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]-2-oxo-N-[[3-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]pyridine-3-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]pyridine-3-carboxamide (CID 24861061) is 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]pyridine-3-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]pyridine-3-carboxamide is O=C(NCc1cccc(-c2c[nH]c3ncc(-c4ccsc4)cc23)c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]pyridine-3-carboxamide?
The InChIKey is TUGYEYQSTOVYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F2N4O2S/c32-27-7-6-20(12-28(27)33)17-37-9-2-5-24(31(37)39)30(38)36-14-19-3-1-4-21(11-19)26-16-35-29-25(26)13-23(15-34-29)22-8-10-40-18-22/h1-13,15-16,18H,14,17H2,(H,34,35)(H,36,38).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]pyridine-3-carboxamide?
1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]pyridine-3-carboxamide has a molecular weight of 552.61 g/mol, XLogP of 6.38, 7 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]-2-oxo-N-[[3-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 24861061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).