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

C22H21F3N6O3S — CID 59606308

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

N-methyl-N-[3-[[[2-[(1-oxo-2,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide (PubChem CID 59606308) has the molecular formula C22H21F3N6O3S and a molecular weight of 506.51 g/mol. Its IUPAC name is N-methyl-N-[3-[[[2-[(1-oxo-2,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-methyl-N-[3-[[[2-[(1-oxo-2,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide
• PubChem CID: 59606308
• Molecular Formula: C22H21F3N6O3S
• Molecular Weight: 506.51 g/mol
• Exact Mass: 506.13
• IUPAC Name: N-methyl-N-[3-[[[2-[(1-oxo-2,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide
• SMILES: CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CCC3=O)ncc1C(F)(F)F)S(C)(=O)=O
• InChI: InChI=1S/C22H21F3N6O3S/c1-31(35(2,33)34)20-14(4-3-9-26-20)11-27-19-17(22(23,24)25)12-28-21(30-19)29-15-6-7-16-13(10-15)5-8-18(16)32/h3-4,6-7,9-10,12H,5,8,11H2,1-2H3,(H2,27,28,29,30)
• InChIKey: ASRXGLYWLLTSRN-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 117.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.51
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-methyl-N-[3-[[[2-[(1-oxo-2,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide (CID 59606308) is N-methyl-N-[3-[[[2-[(1-oxo-2,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide.

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

The canonical SMILES for N-methyl-N-[3-[[[2-[(1-oxo-2,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide is CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CCC3=O)ncc1C(F)(F)F)S(C)(=O)=O.

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

The InChIKey is ASRXGLYWLLTSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O3S/c1-31(35(2,33)34)20-14(4-3-9-26-20)11-27-19-17(22(23,24)25)12-28-21(30-19)29-15-6-7-16-13(10-15)5-8-18(16)32/h3-4,6-7,9-10,12H,5,8,11H2,1-2H3,(H2,27,28,29,30).

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

N-methyl-N-[3-[[[2-[(1-oxo-2,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide has a molecular weight of 506.51 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-[3-[[[2-[(1-oxo-2,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide is sourced from PubChem (CID 59606308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).