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

C23H21F3N4O3S — CID 25074081

IUPAC6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydro-1H-quinolin-2-one
SMILESCS(=O)(=O)c1cccc(CNc2cc(Nc3ccc4c(c3)CCC(=O)N4)ncc2C(F)(F)F)c1
InChIInChI=1S/C23H21F3N4O3S/c1-34(32,33)17-4-2-3-14(9-17)12-27-20-11-21(28-13-18(20)23(24,25)26)29-16-6-7-19-15(10-16)5-8-22(31)30-19/h2-4,6-7,9-11,13H,5,8,12H2,1H3,(H,30,31)(H2,27,28,29)
InChIKeyAPELSRSDAJSDQK-UHFFFAOYSA-N
MW490.51 g/mol
LogP4.74
Rot. Bonds6

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

6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 25074081) has the molecular formula C23H21F3N4O3S and a molecular weight of 490.51 g/mol. Its IUPAC name is 6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydro-1H-quinolin-2-one
PubChem CID25074081
Molecular FormulaC23H21F3N4O3S
Molecular Weight490.51 g/mol
Exact Mass490.13
IUPAC Name6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydro-1H-quinolin-2-one
SMILESCS(=O)(=O)c1cccc(CNc2cc(Nc3ccc4c(c3)CCC(=O)N4)ncc2C(F)(F)F)c1
InChIInChI=1S/C23H21F3N4O3S/c1-34(32,33)17-4-2-3-14(9-17)12-27-20-11-21(28-13-18(20)23(24,25)26)29-16-6-7-19-15(10-16)5-8-22(31)30-19/h2-4,6-7,9-11,13H,5,8,12H2,1H3,(H,30,31)(H2,27,28,29)
InChIKeyAPELSRSDAJSDQK-UHFFFAOYSA-N
XLogP4.74
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydro-1H-quinolin-2-one (CID 25074081) is 6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydro-1H-quinolin-2-one is CS(=O)(=O)c1cccc(CNc2cc(Nc3ccc4c(c3)CCC(=O)N4)ncc2C(F)(F)F)c1.
What is the InChIKey of 6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is APELSRSDAJSDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O3S/c1-34(32,33)17-4-2-3-14(9-17)12-27-20-11-21(28-13-18(20)23(24,25)26)29-16-6-7-19-15(10-16)5-8-22(31)30-19/h2-4,6-7,9-11,13H,5,8,12H2,1H3,(H,30,31)(H2,27,28,29).
What are the key properties of 6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydro-1H-quinolin-2-one?
6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 490.51 g/mol, XLogP of 4.74, 6 rotatable bonds, 3 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-quinolin-2-one is sourced from PubChem (CID 25074081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).