6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydro-1H-naphthalen-2-one

C24H22F3N3O3S — CID 58155137

IUPAC6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydro-1H-naphthalen-2-one
SMILESCS(=O)(=O)c1cccc(CNc2cc(Nc3ccc4c(c3)CCC(=O)C4)ncc2C(F)(F)F)c1
InChIInChI=1S/C24H22F3N3O3S/c1-34(32,33)20-4-2-3-15(9-20)13-28-22-12-23(29-14-21(22)24(25,26)27)30-18-7-5-17-11-19(31)8-6-16(17)10-18/h2-5,7,9-10,12,14H,6,8,11,13H2,1H3,(H2,28,29,30)
InChIKeyKIAAPMLWSMFDEN-UHFFFAOYSA-N
MW489.52 g/mol
LogP4.92
Rot. Bonds6

About 6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydro-1H-naphthalen-2-one

6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydro-1H-naphthalen-2-one (PubChem CID 58155137) has the molecular formula C24H22F3N3O3S and a molecular weight of 489.52 g/mol. Its IUPAC name is 6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydro-1H-naphthalen-2-one
PubChem CID58155137
Molecular FormulaC24H22F3N3O3S
Molecular Weight489.52 g/mol
Exact Mass489.13
IUPAC Name6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydro-1H-naphthalen-2-one
SMILESCS(=O)(=O)c1cccc(CNc2cc(Nc3ccc4c(c3)CCC(=O)C4)ncc2C(F)(F)F)c1
InChIInChI=1S/C24H22F3N3O3S/c1-34(32,33)20-4-2-3-15(9-20)13-28-22-12-23(29-14-21(22)24(25,26)27)30-18-7-5-17-11-19(31)8-6-16(17)10-18/h2-5,7,9-10,12,14H,6,8,11,13H2,1H3,(H2,28,29,30)
InChIKeyKIAAPMLWSMFDEN-UHFFFAOYSA-N
XLogP4.92
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.52
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydro-1H-naphthalen-2-one with MolForge

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Related Compounds

PF-573228
CID 11612883
US10450297, Example 77
CID 57584800
2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]phenyl]-2-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]propanamide
CID 145980263
US10450297, Example 22
CID 57584452
US10450297, Example 229
CID 57584506
US10450297, Example 52
CID 57584811
(1S,8S)-5-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-one
CID 166612057
7-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one
CID 11684601
3-[[5-fluoro-4-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 25061130
4-[[5-fluoro-4-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 25061893
6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyridin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one
CID 25074081
3-[4-[[4-[(3-Methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]propanoic acid
CID 44128424

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydro-1H-naphthalen-2-one?
The IUPAC name of 6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydro-1H-naphthalen-2-one (CID 58155137) is 6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydro-1H-naphthalen-2-one.
What is the SMILES notation for 6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydro-1H-naphthalen-2-one?
The canonical SMILES for 6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydro-1H-naphthalen-2-one is CS(=O)(=O)c1cccc(CNc2cc(Nc3ccc4c(c3)CCC(=O)C4)ncc2C(F)(F)F)c1.
What is the InChIKey of 6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydro-1H-naphthalen-2-one?
The InChIKey is KIAAPMLWSMFDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O3S/c1-34(32,33)20-4-2-3-15(9-20)13-28-22-12-23(29-14-21(22)24(25,26)27)30-18-7-5-17-11-19(31)8-6-16(17)10-18/h2-5,7,9-10,12,14H,6,8,11,13H2,1H3,(H2,28,29,30).
What are the key properties of 6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydro-1H-naphthalen-2-one?
6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydro-1H-naphthalen-2-one has a molecular weight of 489.52 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydro-1H-naphthalen-2-one is sourced from PubChem (CID 58155137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).