N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-6-pyrrolidin-1-ylpyridine-2-sulfinamide

C22H21F3N4OS — CID 166716889

IUPACN-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-6-pyrrolidin-1-ylpyridine-2-sulfinamide
SMILESCc1ccccc1-c1nc(NS(=O)c2cccc(N3CCCC3)n2)ccc1C(F)(F)F
InChIInChI=1S/C22H21F3N4OS/c1-15-7-2-3-8-16(15)21-17(22(23,24)25)11-12-18(26-21)28-31(30)20-10-6-9-19(27-20)29-13-4-5-14-29/h2-3,6-12H,4-5,13-14H2,1H3,(H,26,28)
InChIKeyVIFDRMARLIHHLB-UHFFFAOYSA-N
MW446.50 g/mol
LogP5.21
Rot. Bonds5

About N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-6-pyrrolidin-1-ylpyridine-2-sulfinamide

N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-6-pyrrolidin-1-ylpyridine-2-sulfinamide (PubChem CID 166716889) has the molecular formula C22H21F3N4OS and a molecular weight of 446.50 g/mol. Its IUPAC name is N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-6-pyrrolidin-1-ylpyridine-2-sulfinamide.

Molecular Properties

Compound NameN-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-6-pyrrolidin-1-ylpyridine-2-sulfinamide
PubChem CID166716889
Molecular FormulaC22H21F3N4OS
Molecular Weight446.50 g/mol
Exact Mass446.14
IUPAC NameN-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-6-pyrrolidin-1-ylpyridine-2-sulfinamide
SMILESCc1ccccc1-c1nc(NS(=O)c2cccc(N3CCCC3)n2)ccc1C(F)(F)F
InChIInChI=1S/C22H21F3N4OS/c1-15-7-2-3-8-16(15)21-17(22(23,24)25)11-12-18(26-21)28-31(30)20-10-6-9-19(27-20)29-13-4-5-14-29/h2-3,6-12H,4-5,13-14H2,1H3,(H,26,28)
InChIKeyVIFDRMARLIHHLB-UHFFFAOYSA-N
XLogP5.21
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.50
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(3-aminopyrrolidin-1-yl)-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfinamide
CID 166716754
6-(2-methylphenyl)-N-[[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2-pyridinyl]sulfanyl]-5-(trifluoromethyl)pyridin-2-amine
CID 166716752
6-[4-(2,2-difluoroethyl)piperazin-1-yl]-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide
CID 134344533
5-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-5-azaspiro[2.5]octane-2-carboxylic acid
CID 166716961
tert-butyl 4-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperazine-1-carboxylate
CID 134306526
6-[(3R)-3-aminopyrrolidin-1-yl]-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide;hydrochloride
CID 134308318
2-[(3S)-3-methyl-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid
CID 154674700
6-(7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide
CID 134328863
3-[1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-2-yl]propanoic acid
CID 155046838
ethyl 2-methyl-2-[1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-4-yl]propanoate
CID 154674773
(1S,6R,7S)-2-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-2-azabicyclo[4.2.0]octane-7-carboxylic acid
CID 134344588
8-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octane-6-carboxylic acid
CID 166716602

Frequently Asked Questions

What is the IUPAC name of N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-6-pyrrolidin-1-ylpyridine-2-sulfinamide?
The IUPAC name of N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-6-pyrrolidin-1-ylpyridine-2-sulfinamide (CID 166716889) is N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-6-pyrrolidin-1-ylpyridine-2-sulfinamide.
What is the SMILES notation for N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-6-pyrrolidin-1-ylpyridine-2-sulfinamide?
The canonical SMILES for N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-6-pyrrolidin-1-ylpyridine-2-sulfinamide is Cc1ccccc1-c1nc(NS(=O)c2cccc(N3CCCC3)n2)ccc1C(F)(F)F.
What is the InChIKey of N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-6-pyrrolidin-1-ylpyridine-2-sulfinamide?
The InChIKey is VIFDRMARLIHHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4OS/c1-15-7-2-3-8-16(15)21-17(22(23,24)25)11-12-18(26-21)28-31(30)20-10-6-9-19(27-20)29-13-4-5-14-29/h2-3,6-12H,4-5,13-14H2,1H3,(H,26,28).
What are the key properties of N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-6-pyrrolidin-1-ylpyridine-2-sulfinamide?
N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-6-pyrrolidin-1-ylpyridine-2-sulfinamide has a molecular weight of 446.50 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-6-pyrrolidin-1-ylpyridine-2-sulfinamide is sourced from PubChem (CID 166716889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).