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

C22H22F3N7O3S — CID 11996440

About 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

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 (PubChem CID 11996440) has the molecular formula C22H22F3N7O3S and a molecular weight of 521.53 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 11996440
• Molecular Formula: C22H22F3N7O3S
• Molecular Weight: 521.53 g/mol
• Exact Mass: 521.15
• IUPAC Name: 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
• SMILES: Cc1c(CNc2nc(Nc3ccc4c(c3)CC(=O)N4)ncc2C(F)(F)F)ccnc1N(C)S(C)(=O)=O
• InChI: InChI=1S/C22H22F3N7O3S/c1-12-13(6-7-26-20(12)32(2)36(3,34)35)10-27-19-16(22(23,24)25)11-28-21(31-19)29-15-4-5-17-14(8-15)9-18(33)30-17/h4-8,11H,9-10H2,1-3H3,(H,30,33)(H2,27,28,29,31)
• InChIKey: YLRFILMACSRIAM-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 129.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.53
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1c(CNc2nc(Nc3ccc4c(c3)CC(=O)N4)ncc2C(F)(F)F)ccnc1N(C)S(C)(=O)=O.

What is the InChIKey of 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?

The InChIKey is YLRFILMACSRIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N7O3S/c1-12-13(6-7-26-20(12)32(2)36(3,34)35)10-27-19-16(22(23,24)25)11-28-21(31-19)29-15-4-5-17-14(8-15)9-18(33)30-17/h4-8,11H,9-10H2,1-3H3,(H,30,33)(H2,27,28,29,31).

What are the key properties of 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?

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 has a molecular weight of 521.53 g/mol, XLogP of 3.44, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 11996440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).