N-[1-(2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide

C16H13F2N3O2S — CID 91644390

IUPACN-[1-(2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESO=C(NC1CCN(c2c(F)cccc2F)C1=O)c1ccc[nH]c1=S
InChIInChI=1S/C16H13F2N3O2S/c17-10-4-1-5-11(18)13(10)21-8-6-12(16(21)23)20-14(22)9-3-2-7-19-15(9)24/h1-5,7,12H,6,8H2,(H,19,24)(H,20,22)
InChIKeyCDILMSGEGXYXFZ-UHFFFAOYSA-N
MW349.36 g/mol
LogP2.56
Rot. Bonds3

About N-[1-(2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide

N-[1-(2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide (PubChem CID 91644390) has the molecular formula C16H13F2N3O2S and a molecular weight of 349.36 g/mol. Its IUPAC name is N-[1-(2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide
PubChem CID91644390
Molecular FormulaC16H13F2N3O2S
Molecular Weight349.36 g/mol
Exact Mass349.07
IUPAC NameN-[1-(2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESO=C(NC1CCN(c2c(F)cccc2F)C1=O)c1ccc[nH]c1=S
InChIInChI=1S/C16H13F2N3O2S/c17-10-4-1-5-11(18)13(10)21-8-6-12(16(21)23)20-14(22)9-3-2-7-19-15(9)24/h1-5,7,12H,6,8H2,(H,19,24)(H,20,22)
InChIKeyCDILMSGEGXYXFZ-UHFFFAOYSA-N
XLogP2.56
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[[1-(2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]carbamoyl]pyridine-2-carboxylic acid
CID 119159997
2-(cyclopropylmethylamino)-N-[1-(2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]acetamide;hydrochloride
CID 119814077
N-[1-(2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-2-(2-methoxyethylamino)acetamide
CID 119814096
N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 56782524
2-amino-N-[1-(2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-2-methylpentanamide;hydrochloride
CID 119814099
2-bromo-3-fluoro-N-(1-methyl-2-oxopyrrolidin-3-yl)benzamide
CID 114164962
2-sulfanylidene-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1H-pyridine-3-carboxamide
CID 9397114
2-amino-N-[1-(2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-2-(oxan-4-yl)acetamide;hydrochloride
CID 120795893
cis-(1R,2S)-N-[(3R)-1-(2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-2-(furan-2-yl)cyclopropane-1-carboxamide
CID 97053616
N-[(3R)-1-benzylpyrrolidin-3-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 94172282
N-[(1S,2S)-2-(3-fluorophenyl)cyclopropyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 95194718
N-[2-(3-fluorophenyl)cyclopropyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 71883968

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
The IUPAC name of N-[1-(2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide (CID 91644390) is N-[1-(2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[1-(2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[1-(2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide is O=C(NC1CCN(c2c(F)cccc2F)C1=O)c1ccc[nH]c1=S.
What is the InChIKey of N-[1-(2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
The InChIKey is CDILMSGEGXYXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3O2S/c17-10-4-1-5-11(18)13(10)21-8-6-12(16(21)23)20-14(22)9-3-2-7-19-15(9)24/h1-5,7,12H,6,8H2,(H,19,24)(H,20,22).
What are the key properties of N-[1-(2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
N-[1-(2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide has a molecular weight of 349.36 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide is sourced from PubChem (CID 91644390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).