N-[1-(3-methyl-2-nitrosoimidazol-4-yl)ethyl]-N-[7-morpholin-4-yl-5-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide

C30H35F3N10O5S — CID 165113055

About N-[1-(3-methyl-2-nitrosoimidazol-4-yl)ethyl]-N-[7-morpholin-4-yl-5-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide

N-[1-(3-methyl-2-nitrosoimidazol-4-yl)ethyl]-N-[7-morpholin-4-yl-5-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide (PubChem CID 165113055) has the molecular formula C30H35F3N10O5S and a molecular weight of 704.74 g/mol. Its IUPAC name is N-[1-(3-methyl-2-nitrosoimidazol-4-yl)ethyl]-N-[7-morpholin-4-yl-5-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[1-(3-methyl-2-nitrosoimidazol-4-yl)ethyl]-N-[7-morpholin-4-yl-5-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide
• PubChem CID: 165113055
• Molecular Formula: C30H35F3N10O5S
• Molecular Weight: 704.74 g/mol
• Exact Mass: 704.25
• IUPAC Name: N-[1-(3-methyl-2-nitrosoimidazol-4-yl)ethyl]-N-[7-morpholin-4-yl-5-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide
• SMILES: CC(c1cnc(N=O)n1C)N(c1cnc2cc(N3CCOCC3)nc(OC3CCC(Nc4ncc(C(F)(F)F)cn4)CC3)c2c1)S(C)(=O)=O
• InChI: InChI=1S/C30H35F3N10O5S/c1-18(25-17-37-29(40-44)41(25)2)43(49(3,45)46)21-12-23-24(34-16-21)13-26(42-8-10-47-11-9-42)39-27(23)48-22-6-4-20(5-7-22)38-28-35-14-19(15-36-28)30(31,32)33/h12-18,20,22H,4-11H2,1-3H3,(H,35,36,38)
• InChIKey: RYRLIQLVNWFRRZ-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 169.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.74
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-methyl-2-nitrosoimidazol-4-yl)ethyl]-N-[7-morpholin-4-yl-5-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide?

The IUPAC name of N-[1-(3-methyl-2-nitrosoimidazol-4-yl)ethyl]-N-[7-morpholin-4-yl-5-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide (CID 165113055) is N-[1-(3-methyl-2-nitrosoimidazol-4-yl)ethyl]-N-[7-morpholin-4-yl-5-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide.

What is the SMILES notation for N-[1-(3-methyl-2-nitrosoimidazol-4-yl)ethyl]-N-[7-morpholin-4-yl-5-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide?

The canonical SMILES for N-[1-(3-methyl-2-nitrosoimidazol-4-yl)ethyl]-N-[7-morpholin-4-yl-5-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide is CC(c1cnc(N=O)n1C)N(c1cnc2cc(N3CCOCC3)nc(OC3CCC(Nc4ncc(C(F)(F)F)cn4)CC3)c2c1)S(C)(=O)=O.

What is the InChIKey of N-[1-(3-methyl-2-nitrosoimidazol-4-yl)ethyl]-N-[7-morpholin-4-yl-5-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide?

The InChIKey is RYRLIQLVNWFRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N10O5S/c1-18(25-17-37-29(40-44)41(25)2)43(49(3,45)46)21-12-23-24(34-16-21)13-26(42-8-10-47-11-9-42)39-27(23)48-22-6-4-20(5-7-22)38-28-35-14-19(15-36-28)30(31,32)33/h12-18,20,22H,4-11H2,1-3H3,(H,35,36,38).

What are the key properties of N-[1-(3-methyl-2-nitrosoimidazol-4-yl)ethyl]-N-[7-morpholin-4-yl-5-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide?

N-[1-(3-methyl-2-nitrosoimidazol-4-yl)ethyl]-N-[7-morpholin-4-yl-5-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide has a molecular weight of 704.74 g/mol, XLogP of 4.74, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3-methyl-2-nitrosoimidazol-4-yl)ethyl]-N-[7-morpholin-4-yl-5-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide is sourced from PubChem (CID 165113055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).