1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfanyl]ethyl]pyridine-3-carboxamide

C22H18F2N4O3S — CID 59362369

IUPAC1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfanyl]ethyl]pyridine-3-carboxamide
SMILESO=C(NCCSc1ccc2[nH]c(=O)[nH]c2c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C22H18F2N4O3S/c23-16-5-3-13(10-17(16)24)12-28-8-1-2-15(21(28)30)20(29)25-7-9-32-14-4-6-18-19(11-14)27-22(31)26-18/h1-6,8,10-11H,7,9,12H2,(H,25,29)(H2,26,27,31)
InChIKeyYNSZYPQJMABRET-UHFFFAOYSA-N
MW456.47 g/mol
LogP2.87
Rot. Bonds7

About 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfanyl]ethyl]pyridine-3-carboxamide

1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfanyl]ethyl]pyridine-3-carboxamide (PubChem CID 59362369) has the molecular formula C22H18F2N4O3S and a molecular weight of 456.47 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfanyl]ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfanyl]ethyl]pyridine-3-carboxamide
PubChem CID59362369
Molecular FormulaC22H18F2N4O3S
Molecular Weight456.47 g/mol
Exact Mass456.11
IUPAC Name1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfanyl]ethyl]pyridine-3-carboxamide
SMILESO=C(NCCSc1ccc2[nH]c(=O)[nH]c2c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C22H18F2N4O3S/c23-16-5-3-13(10-17(16)24)12-28-8-1-2-15(21(28)30)20(29)25-7-9-32-14-4-6-18-19(11-14)27-22(31)26-18/h1-6,8,10-11H,7,9,12H2,(H,25,29)(H2,26,27,31)
InChIKeyYNSZYPQJMABRET-UHFFFAOYSA-N
XLogP2.87
TPSA99.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfanyl]ethyl]pyridine-3-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfanyl]ethyl]pyridine-3-carboxamide (CID 59362369) is 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfanyl]ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfanyl]ethyl]pyridine-3-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfanyl]ethyl]pyridine-3-carboxamide is O=C(NCCSc1ccc2[nH]c(=O)[nH]c2c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfanyl]ethyl]pyridine-3-carboxamide?
The InChIKey is YNSZYPQJMABRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O3S/c23-16-5-3-13(10-17(16)24)12-28-8-1-2-15(21(28)30)20(29)25-7-9-32-14-4-6-18-19(11-14)27-22(31)26-18/h1-6,8,10-11H,7,9,12H2,(H,25,29)(H2,26,27,31).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfanyl]ethyl]pyridine-3-carboxamide?
1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfanyl]ethyl]pyridine-3-carboxamide has a molecular weight of 456.47 g/mol, XLogP of 2.87, 7 rotatable bonds, 3 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-[2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfanyl]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 59362369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).