4-N-[(3-methylsulfonylphenyl)methyl]-2-N-(4-pyrrol-1-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine

C24H21F3N4O2S — CID 141220617

IUPAC4-N-[(3-methylsulfonylphenyl)methyl]-2-N-(4-pyrrol-1-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine
SMILESCS(=O)(=O)c1cccc(CNc2cc(Nc3ccc(-n4cccc4)cc3)ncc2C(F)(F)F)c1
InChIInChI=1S/C24H21F3N4O2S/c1-34(32,33)20-6-4-5-17(13-20)15-28-22-14-23(29-16-21(22)24(25,26)27)30-18-7-9-19(10-8-18)31-11-2-3-12-31/h2-14,16H,15H2,1H3,(H2,28,29,30)
InChIKeyDFNYNINAVIHYDG-UHFFFAOYSA-N
MW486.52 g/mol
LogP5.65
Rot. Bonds7

About 4-N-[(3-methylsulfonylphenyl)methyl]-2-N-(4-pyrrol-1-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine

4-N-[(3-methylsulfonylphenyl)methyl]-2-N-(4-pyrrol-1-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine (PubChem CID 141220617) has the molecular formula C24H21F3N4O2S and a molecular weight of 486.52 g/mol. Its IUPAC name is 4-N-[(3-methylsulfonylphenyl)methyl]-2-N-(4-pyrrol-1-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(3-methylsulfonylphenyl)methyl]-2-N-(4-pyrrol-1-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine
PubChem CID141220617
Molecular FormulaC24H21F3N4O2S
Molecular Weight486.52 g/mol
Exact Mass486.13
IUPAC Name4-N-[(3-methylsulfonylphenyl)methyl]-2-N-(4-pyrrol-1-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine
SMILESCS(=O)(=O)c1cccc(CNc2cc(Nc3ccc(-n4cccc4)cc3)ncc2C(F)(F)F)c1
InChIInChI=1S/C24H21F3N4O2S/c1-34(32,33)20-6-4-5-17(13-20)15-28-22-14-23(29-16-21(22)24(25,26)27)30-18-7-9-19(10-8-18)31-11-2-3-12-31/h2-14,16H,15H2,1H3,(H2,28,29,30)
InChIKeyDFNYNINAVIHYDG-UHFFFAOYSA-N
XLogP5.65
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.52
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-N-[4-(2-methylsulfonylethyl)phenyl]-4-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 59606301
4-N-[(3-methylsulfonylphenyl)methyl]-2-N-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 59606312
4-N-[(3-methylsulfonylphenyl)methyl]-2-N-naphthalen-1-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 59606319
(4-amino-3-methoxyphenyl)-morpholin-4-ylmethanone;2-chloro-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyridin-4-amine;bis([3-methoxy-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]-morpholin-4-ylmethanone)
CID 158624037
2-N-(2,5-dimethoxyphenyl)-4-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 59606295
N-[2-[[[2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]methyl]phenyl]-N-methylmethanesulfonamide
CID 174107622
4-[[3-(methylsulfonylmethyl)phenyl]methylamino]-6-(4-morpholin-4-ylanilino)pyridine-3-carboxamide
CID 58450705
1-(3-methylsulfonylphenyl)pyrrole
CID 67689461
N-[(3S)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-4,4-dimethylpent-1-en-3-yl]-4-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]cyclohexane-1-carboxamide
CID 162615534
N-methyl-1-(3-methylsulfonylphenyl)methanamine
CID 58293040
6-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[(3-methylsulfonylphenyl)methyl]pyridin-3-amine
CID 167753272
4-(benzylamino)-6-[4-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]anilino]pyridine-3-carboxamide
CID 87394872

Frequently Asked Questions

What is the IUPAC name of 4-N-[(3-methylsulfonylphenyl)methyl]-2-N-(4-pyrrol-1-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine?
The IUPAC name of 4-N-[(3-methylsulfonylphenyl)methyl]-2-N-(4-pyrrol-1-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine (CID 141220617) is 4-N-[(3-methylsulfonylphenyl)methyl]-2-N-(4-pyrrol-1-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine.
What is the SMILES notation for 4-N-[(3-methylsulfonylphenyl)methyl]-2-N-(4-pyrrol-1-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine?
The canonical SMILES for 4-N-[(3-methylsulfonylphenyl)methyl]-2-N-(4-pyrrol-1-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine is CS(=O)(=O)c1cccc(CNc2cc(Nc3ccc(-n4cccc4)cc3)ncc2C(F)(F)F)c1.
What is the InChIKey of 4-N-[(3-methylsulfonylphenyl)methyl]-2-N-(4-pyrrol-1-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine?
The InChIKey is DFNYNINAVIHYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O2S/c1-34(32,33)20-6-4-5-17(13-20)15-28-22-14-23(29-16-21(22)24(25,26)27)30-18-7-9-19(10-8-18)31-11-2-3-12-31/h2-14,16H,15H2,1H3,(H2,28,29,30).
What are the key properties of 4-N-[(3-methylsulfonylphenyl)methyl]-2-N-(4-pyrrol-1-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine?
4-N-[(3-methylsulfonylphenyl)methyl]-2-N-(4-pyrrol-1-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine has a molecular weight of 486.52 g/mol, XLogP of 5.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(3-methylsulfonylphenyl)methyl]-2-N-(4-pyrrol-1-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine is sourced from PubChem (CID 141220617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).