N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide

C16H15F2N3OS — CID 56782524

IUPACN-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESO=C(NC1CCN(c2ccc(F)cc2F)C1)c1ccc[nH]c1=S
InChIInChI=1S/C16H15F2N3OS/c17-10-3-4-14(13(18)8-10)21-7-5-11(9-21)20-15(22)12-2-1-6-19-16(12)23/h1-4,6,8,11H,5,7,9H2,(H,19,23)(H,20,22)
InChIKeyHOHMPEVYHZRVLK-UHFFFAOYSA-N
MW335.38 g/mol
LogP3.03
Rot. Bonds3

About N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide

N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide (PubChem CID 56782524) has the molecular formula C16H15F2N3OS and a molecular weight of 335.38 g/mol. Its IUPAC name is N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide
PubChem CID56782524
Molecular FormulaC16H15F2N3OS
Molecular Weight335.38 g/mol
Exact Mass335.09
IUPAC NameN-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESO=C(NC1CCN(c2ccc(F)cc2F)C1)c1ccc[nH]c1=S
InChIInChI=1S/C16H15F2N3OS/c17-10-3-4-14(13(18)8-10)21-7-5-11(9-21)20-15(22)12-2-1-6-19-16(12)23/h1-4,6,8,11H,5,7,9H2,(H,19,23)(H,20,22)
InChIKeyHOHMPEVYHZRVLK-UHFFFAOYSA-N
XLogP3.03
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 53.03
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

N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-hydroxy-3-methylbenzamide
CID 86896565
N-[(3R)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]pyridine-3-carboxamide
CID 95614562
N-[(3R)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-phenyloxamide
CID 95614867
N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-5-fluoro-1-benzofuran-2-carboxamide
CID 86967753
N-[(3R)-1-benzylpyrrolidin-3-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 94172282
N-[(3S)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]imidazo[1,2-a]pyrimidine-2-carboxamide
CID 95614864
N-[1-(2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 91644390
N-[(3S)-1-(4-cyano-2-fluorophenyl)piperidin-3-yl]-1H-pyrrole-2-carboxamide
CID 95239326
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]urea
CID 86896048
N-[(3S)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-[methyl(propan-2-yl)amino]acetamide
CID 95348554
5-[[(3R)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 124682768
1-[(3R)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[(1S,2R)-2-hydroxycyclopentyl]methyl]urea
CID 100859902

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
The IUPAC name of N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide (CID 56782524) is N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide is O=C(NC1CCN(c2ccc(F)cc2F)C1)c1ccc[nH]c1=S.
What is the InChIKey of N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
The InChIKey is HOHMPEVYHZRVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N3OS/c17-10-3-4-14(13(18)8-10)21-7-5-11(9-21)20-15(22)12-2-1-6-19-16(12)23/h1-4,6,8,11H,5,7,9H2,(H,19,23)(H,20,22).
What are the key properties of N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide has a molecular weight of 335.38 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide is sourced from PubChem (CID 56782524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).