N-methyl-N-[2-[[[2-[(2-oxo-1,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide

C23H22F3N5O3S — CID 71232218

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

N-methyl-N-[2-[[[2-[(2-oxo-1,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide (PubChem CID 71232218) has the molecular formula C23H22F3N5O3S and a molecular weight of 505.52 g/mol. Its IUPAC name is N-methyl-N-[2-[[[2-[(2-oxo-1,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-methyl-N-[2-[[[2-[(2-oxo-1,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide
• PubChem CID: 71232218
• Molecular Formula: C23H22F3N5O3S
• Molecular Weight: 505.52 g/mol
• Exact Mass: 505.14
• IUPAC Name: N-methyl-N-[2-[[[2-[(2-oxo-1,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide
• SMILES: CN(c1ccccc1CNc1nc(Nc2ccc3c(c2)CC(=O)C3)ncc1C(F)(F)F)S(C)(=O)=O
• InChI: InChI=1S/C23H22F3N5O3S/c1-31(35(2,33)34)20-6-4-3-5-15(20)12-27-21-19(23(24,25)26)13-28-22(30-21)29-17-8-7-14-10-18(32)11-16(14)9-17/h3-9,13H,10-12H2,1-2H3,(H2,27,28,29,30)
• InChIKey: FCAXPOIGLFEBOC-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 104.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.52
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-[[[2-[(2-oxo-1,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide?

The IUPAC name of N-methyl-N-[2-[[[2-[(2-oxo-1,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide (CID 71232218) is N-methyl-N-[2-[[[2-[(2-oxo-1,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide.

What is the SMILES notation for N-methyl-N-[2-[[[2-[(2-oxo-1,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide?

The canonical SMILES for N-methyl-N-[2-[[[2-[(2-oxo-1,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide is CN(c1ccccc1CNc1nc(Nc2ccc3c(c2)CC(=O)C3)ncc1C(F)(F)F)S(C)(=O)=O.

What is the InChIKey of N-methyl-N-[2-[[[2-[(2-oxo-1,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide?

The InChIKey is FCAXPOIGLFEBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O3S/c1-31(35(2,33)34)20-6-4-3-5-15(20)12-27-21-19(23(24,25)26)13-28-22(30-21)29-17-8-7-14-10-18(32)11-16(14)9-17/h3-9,13H,10-12H2,1-2H3,(H2,27,28,29,30).

What are the key properties of N-methyl-N-[2-[[[2-[(2-oxo-1,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide?

N-methyl-N-[2-[[[2-[(2-oxo-1,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide has a molecular weight of 505.52 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 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-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 71232218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).