N-methyl-N-[3-[[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide

C27H28F3N7O2S — CID 11534293

About N-methyl-N-[3-[[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide

N-methyl-N-[3-[[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide (PubChem CID 11534293) has the molecular formula C27H28F3N7O2S and a molecular weight of 571.63 g/mol. Its IUPAC name is N-methyl-N-[3-[[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-methyl-N-[3-[[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide
• PubChem CID: 11534293
• Molecular Formula: C27H28F3N7O2S
• Molecular Weight: 571.63 g/mol
• Exact Mass: 571.20
• IUPAC Name: N-methyl-N-[3-[[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide
• SMILES: CN(c1cccc(CNc2nc(Nc3ccc4[nH]cc(C5=CCNCC5)c4c3)ncc2C(F)(F)F)c1)S(C)(=O)=O
• InChI: InChI=1S/C27H28F3N7O2S/c1-37(40(2,38)39)20-5-3-4-17(12-20)14-33-25-23(27(28,29)30)16-34-26(36-25)35-19-6-7-24-21(13-19)22(15-32-24)18-8-10-31-11-9-18/h3-8,12-13,15-16,31-32H,9-11,14H2,1-2H3,(H2,33,34,35,36)
• InChIKey: JTVIEIGVKAPCHU-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 115.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.63
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[3-[[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide?

The IUPAC name of N-methyl-N-[3-[[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide (CID 11534293) is N-methyl-N-[3-[[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide.

What is the SMILES notation for N-methyl-N-[3-[[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide?

The canonical SMILES for N-methyl-N-[3-[[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide is CN(c1cccc(CNc2nc(Nc3ccc4[nH]cc(C5=CCNCC5)c4c3)ncc2C(F)(F)F)c1)S(C)(=O)=O.

What is the InChIKey of N-methyl-N-[3-[[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide?

The InChIKey is JTVIEIGVKAPCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N7O2S/c1-37(40(2,38)39)20-5-3-4-17(12-20)14-33-25-23(27(28,29)30)16-34-26(36-25)35-19-6-7-24-21(13-19)22(15-32-24)18-8-10-31-11-9-18/h3-8,12-13,15-16,31-32H,9-11,14H2,1-2H3,(H2,33,34,35,36).

What are the key properties of N-methyl-N-[3-[[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide?

N-methyl-N-[3-[[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide has a molecular weight of 571.63 g/mol, XLogP of 5.10, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-[3-[[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 11534293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).