N-[1-[[5-(difluoromethylsulfanyl)-3-pyridinyl]sulfonyl]-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylformamide

C18H14F3N3O3S2 — CID 166463332

IUPACN-[1-[[5-(difluoromethylsulfanyl)-3-pyridinyl]sulfonyl]-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylformamide
SMILESCN(C=O)c1cc(-c2ccccc2F)n(S(=O)(=O)c2cncc(SC(F)F)c2)c1
InChIInChI=1S/C18H14F3N3O3S2/c1-23(11-25)12-6-17(15-4-2-3-5-16(15)19)24(10-12)29(26,27)14-7-13(8-22-9-14)28-18(20)21/h2-11,18H,1H3
InChIKeyUZPVJNMZVWXUSU-UHFFFAOYSA-N
MW441.46 g/mol
LogP3.83
Rot. Bonds7

About N-[1-[[5-(difluoromethylsulfanyl)-3-pyridinyl]sulfonyl]-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylformamide

N-[1-[[5-(difluoromethylsulfanyl)-3-pyridinyl]sulfonyl]-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylformamide (PubChem CID 166463332) has the molecular formula C18H14F3N3O3S2 and a molecular weight of 441.46 g/mol. Its IUPAC name is N-[1-[[5-(difluoromethylsulfanyl)-3-pyridinyl]sulfonyl]-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylformamide.

Molecular Properties

Compound NameN-[1-[[5-(difluoromethylsulfanyl)-3-pyridinyl]sulfonyl]-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylformamide
PubChem CID166463332
Molecular FormulaC18H14F3N3O3S2
Molecular Weight441.46 g/mol
Exact Mass441.04
IUPAC NameN-[1-[[5-(difluoromethylsulfanyl)-3-pyridinyl]sulfonyl]-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylformamide
SMILESCN(C=O)c1cc(-c2ccccc2F)n(S(=O)(=O)c2cncc(SC(F)F)c2)c1
InChIInChI=1S/C18H14F3N3O3S2/c1-23(11-25)12-6-17(15-4-2-3-5-16(15)19)24(10-12)29(26,27)14-7-13(8-22-9-14)28-18(20)21/h2-11,18H,1H3
InChIKeyUZPVJNMZVWXUSU-UHFFFAOYSA-N
XLogP3.83
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-[2-(2-fluorophenyl)-4-methylpyrrol-1-yl]sulfonyl-3-pyridinyl]sulfanyl]-1-(methylamino)ethanol
CID 175482037
1-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N,N-dimethylmethanamine;hydrochloride
CID 175666290
N-[5-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonyl-3-pyridinyl]-N-methylmethanesulfonamide;hydrochloride
CID 171614405
5-(2-fluorophenyl)-1-[[5-(3-methoxypropoxy)-3-pyridinyl]sulfonyl]pyrrole-3-carbaldehyde
CID 166463351
1-(benzenesulfonyl)-2-(2-fluorophenyl)-4-methylpyrrole
CID 175170999
5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrole-3-carbonitrile
CID 141403376
3-[3-[2-(2-fluorophenyl)-4-methylpyrrol-1-yl]sulfonylphenyl]-5-methylsulfonylpyridine
CID 175421654
N-[5-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonyl-3-pyridinyl]methanesulfonamide
CID 175590529
2-bromo-5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrole-3-carbaldehyde;5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrole-3-carbaldehyde
CID 161441428
(E)-but-2-enedioic acid;1,1,1-trideuterio-N-[deuterio-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]methanamine
CID 163322704
5-(2-fluorophenyl)-N-methyl-1-[(5-thiophen-3-yl-3-pyridinyl)sulfonyl]pyrrole-3-carboxamide
CID 175592292
methyl 2-[5-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonyl-3-pyridinyl]acetate
CID 172556565

Frequently Asked Questions

What is the IUPAC name of N-[1-[[5-(difluoromethylsulfanyl)-3-pyridinyl]sulfonyl]-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylformamide?
The IUPAC name of N-[1-[[5-(difluoromethylsulfanyl)-3-pyridinyl]sulfonyl]-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylformamide (CID 166463332) is N-[1-[[5-(difluoromethylsulfanyl)-3-pyridinyl]sulfonyl]-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylformamide.
What is the SMILES notation for N-[1-[[5-(difluoromethylsulfanyl)-3-pyridinyl]sulfonyl]-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylformamide?
The canonical SMILES for N-[1-[[5-(difluoromethylsulfanyl)-3-pyridinyl]sulfonyl]-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylformamide is CN(C=O)c1cc(-c2ccccc2F)n(S(=O)(=O)c2cncc(SC(F)F)c2)c1.
What is the InChIKey of N-[1-[[5-(difluoromethylsulfanyl)-3-pyridinyl]sulfonyl]-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylformamide?
The InChIKey is UZPVJNMZVWXUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O3S2/c1-23(11-25)12-6-17(15-4-2-3-5-16(15)19)24(10-12)29(26,27)14-7-13(8-22-9-14)28-18(20)21/h2-11,18H,1H3.
What are the key properties of N-[1-[[5-(difluoromethylsulfanyl)-3-pyridinyl]sulfonyl]-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylformamide?
N-[1-[[5-(difluoromethylsulfanyl)-3-pyridinyl]sulfonyl]-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylformamide has a molecular weight of 441.46 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[5-(difluoromethylsulfanyl)-3-pyridinyl]sulfonyl]-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylformamide is sourced from PubChem (CID 166463332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).