ethane;N-[3-[[[2-[(1-methyl-2-oxo-3H-indol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide

C23H26F3N7O3S — CID 178020120

About ethane;N-[3-[[[2-[(1-methyl-2-oxo-3H-indol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide

ethane;N-[3-[[[2-[(1-methyl-2-oxo-3H-indol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide (PubChem CID 178020120) has the molecular formula C23H26F3N7O3S and a molecular weight of 537.57 g/mol. Its IUPAC name is ethane;N-[3-[[[2-[(1-methyl-2-oxo-3H-indol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide.

Molecular Properties

• Compound Name: ethane;N-[3-[[[2-[(1-methyl-2-oxo-3H-indol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide
• PubChem CID: 178020120
• Molecular Formula: C23H26F3N7O3S
• Molecular Weight: 537.57 g/mol
• Exact Mass: 537.18
• IUPAC Name: ethane;N-[3-[[[2-[(1-methyl-2-oxo-3H-indol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide
• SMILES: CC.CN1C(=O)Cc2cc(Nc3ncc(C(F)(F)F)c(NCc4cccnc4NS(C)(=O)=O)n3)ccc21
• InChI: InChI=1S/C21H20F3N7O3S.C2H6/c1-31-16-6-5-14(8-13(16)9-17(31)32)28-20-27-11-15(21(22,23)24)19(29-20)26-10-12-4-3-7-25-18(12)30-35(2,33)34;1-2/h3-8,11H,9-10H2,1-2H3,(H,25,30)(H2,26,27,28,29);1-2H3
• InChIKey: MSHVHSJXIQFXQB-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 129.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.57
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethane;N-[3-[[[2-[(1-methyl-2-oxo-3H-indol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide (CID 178020120) is ethane;N-[3-[[[2-[(1-methyl-2-oxo-3H-indol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide.

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

The canonical SMILES for ethane;N-[3-[[[2-[(1-methyl-2-oxo-3H-indol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide is CC.CN1C(=O)Cc2cc(Nc3ncc(C(F)(F)F)c(NCc4cccnc4NS(C)(=O)=O)n3)ccc21.

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

The InChIKey is MSHVHSJXIQFXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N7O3S.C2H6/c1-31-16-6-5-14(8-13(16)9-17(31)32)28-20-27-11-15(21(22,23)24)19(29-20)26-10-12-4-3-7-25-18(12)30-35(2,33)34;1-2/h3-8,11H,9-10H2,1-2H3,(H,25,30)(H2,26,27,28,29);1-2H3.

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

ethane;N-[3-[[[2-[(1-methyl-2-oxo-3H-indol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide has a molecular weight of 537.57 g/mol, XLogP of 4.16, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;N-[3-[[[2-[(1-methyl-2-oxo-3H-indol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide is sourced from PubChem (CID 178020120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).