N-methyl-N-[2-[[[2-[(2-oxo-1,3-dihydroindol-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]ethanesulfonamide

C23H23F3N6O3S — CID 91069880

IUPACN-methyl-N-[2-[[[2-[(2-oxo-1,3-dihydroindol-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)N(C)c1ccccc1CNc1nc(Nc2ccc3c(c2)NC(=O)C3)ncc1C(F)(F)F
InChIInChI=1S/C23H23F3N6O3S/c1-3-36(34,35)32(2)19-7-5-4-6-15(19)12-27-21-17(23(24,25)26)13-28-22(31-21)29-16-9-8-14-10-20(33)30-18(14)11-16/h4-9,11,13H,3,10,12H2,1-2H3,(H,30,33)(H2,27,28,29,31)
InChIKeyAPDWAQJHTSTGGV-UHFFFAOYSA-N
MW520.54 g/mol
LogP4.13
Rot. Bonds8

About N-methyl-N-[2-[[[2-[(2-oxo-1,3-dihydroindol-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]ethanesulfonamide

N-methyl-N-[2-[[[2-[(2-oxo-1,3-dihydroindol-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]ethanesulfonamide (PubChem CID 91069880) has the molecular formula C23H23F3N6O3S and a molecular weight of 520.54 g/mol. Its IUPAC name is N-methyl-N-[2-[[[2-[(2-oxo-1,3-dihydroindol-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[2-[[[2-[(2-oxo-1,3-dihydroindol-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]ethanesulfonamide
PubChem CID91069880
Molecular FormulaC23H23F3N6O3S
Molecular Weight520.54 g/mol
Exact Mass520.15
IUPAC NameN-methyl-N-[2-[[[2-[(2-oxo-1,3-dihydroindol-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)N(C)c1ccccc1CNc1nc(Nc2ccc3c(c2)NC(=O)C3)ncc1C(F)(F)F
InChIInChI=1S/C23H23F3N6O3S/c1-3-36(34,35)32(2)19-7-5-4-6-15(19)12-27-21-17(23(24,25)26)13-28-22(31-21)29-16-9-8-14-10-20(33)30-18(14)11-16/h4-9,11,13H,3,10,12H2,1-2H3,(H,30,33)(H2,27,28,29,31)
InChIKeyAPDWAQJHTSTGGV-UHFFFAOYSA-N
XLogP4.13
TPSA116.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.54
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-methyl-N-[3-methyl-5-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-4-pyridinyl]methanesulfonamide
CID 11692139
N-methyl-N-[3-methyl-4-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide
CID 11996440
6-[[4-[3-(methylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
CID 157275377
5-[[4-[[2-(methylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
CID 159617040
N-methyl-N-[3-[methyl(methylsulfonyl)amino]-5-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide
CID 11996007
N-methyl-N-[3-[[[2-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide
CID 11634990
N-methyl-N-[4-methyl-3-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide
CID 11577243
N-methyl-N-[2-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrimidin-4-yl]methanesulfonamide
CID 11996298
6-[[4-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
CID 69346217
4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 164838198
5-[[4-[2-(2-hydroxyphenyl)ethylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
CID 90867504
N-methyl-N-[3-(methylsulfonylmethylamino)-5-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide
CID 11642972

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-[[[2-[(2-oxo-1,3-dihydroindol-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]ethanesulfonamide?
The IUPAC name of N-methyl-N-[2-[[[2-[(2-oxo-1,3-dihydroindol-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]ethanesulfonamide (CID 91069880) is N-methyl-N-[2-[[[2-[(2-oxo-1,3-dihydroindol-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-methyl-N-[2-[[[2-[(2-oxo-1,3-dihydroindol-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]ethanesulfonamide?
The canonical SMILES for N-methyl-N-[2-[[[2-[(2-oxo-1,3-dihydroindol-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]ethanesulfonamide is CCS(=O)(=O)N(C)c1ccccc1CNc1nc(Nc2ccc3c(c2)NC(=O)C3)ncc1C(F)(F)F.
What is the InChIKey of N-methyl-N-[2-[[[2-[(2-oxo-1,3-dihydroindol-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]ethanesulfonamide?
The InChIKey is APDWAQJHTSTGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6O3S/c1-3-36(34,35)32(2)19-7-5-4-6-15(19)12-27-21-17(23(24,25)26)13-28-22(31-21)29-16-9-8-14-10-20(33)30-18(14)11-16/h4-9,11,13H,3,10,12H2,1-2H3,(H,30,33)(H2,27,28,29,31).
What are the key properties of N-methyl-N-[2-[[[2-[(2-oxo-1,3-dihydroindol-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]ethanesulfonamide?
N-methyl-N-[2-[[[2-[(2-oxo-1,3-dihydroindol-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]ethanesulfonamide has a molecular weight of 520.54 g/mol, XLogP of 4.13, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-[[[2-[(2-oxo-1,3-dihydroindol-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]ethanesulfonamide is sourced from PubChem (CID 91069880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).