N-[[2-fluoro-4-[[5-fluoro-4-(8-fluoro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-2-pyridinyl]amino]phenyl]methyl]-N-methylmethanesulfonamide

C27H31F3N4O3S — CID 139410132

About N-[[2-fluoro-4-[[5-fluoro-4-(8-fluoro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-2-pyridinyl]amino]phenyl]methyl]-N-methylmethanesulfonamide

N-[[2-fluoro-4-[[5-fluoro-4-(8-fluoro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-2-pyridinyl]amino]phenyl]methyl]-N-methylmethanesulfonamide (PubChem CID 139410132) has the molecular formula C27H31F3N4O3S and a molecular weight of 548.63 g/mol. Its IUPAC name is N-[[2-fluoro-4-[[5-fluoro-4-(8-fluoro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-2-pyridinyl]amino]phenyl]methyl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[[2-fluoro-4-[[5-fluoro-4-(8-fluoro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-2-pyridinyl]amino]phenyl]methyl]-N-methylmethanesulfonamide
• PubChem CID: 139410132
• Molecular Formula: C27H31F3N4O3S
• Molecular Weight: 548.63 g/mol
• Exact Mass: 548.21
• IUPAC Name: N-[[2-fluoro-4-[[5-fluoro-4-(8-fluoro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-2-pyridinyl]amino]phenyl]methyl]-N-methylmethanesulfonamide
• SMILES: CC(C)N1CC(C)(C)Oc2c(F)cc(-c3cc(Nc4ccc(CN(C)S(C)(=O)=O)c(F)c4)ncc3F)cc21
• InChI: InChI=1S/C27H31F3N4O3S/c1-16(2)34-15-27(3,4)37-26-22(29)9-18(10-24(26)34)20-12-25(31-13-23(20)30)32-19-8-7-17(21(28)11-19)14-33(5)38(6,35)36/h7-13,16H,14-15H2,1-6H3,(H,31,32)
• InChIKey: WXQSUVYYOUXGGP-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.63
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-4-[[5-fluoro-4-(8-fluoro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-2-pyridinyl]amino]phenyl]methyl]-N-methylmethanesulfonamide?

The IUPAC name of N-[[2-fluoro-4-[[5-fluoro-4-(8-fluoro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-2-pyridinyl]amino]phenyl]methyl]-N-methylmethanesulfonamide (CID 139410132) is N-[[2-fluoro-4-[[5-fluoro-4-(8-fluoro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-2-pyridinyl]amino]phenyl]methyl]-N-methylmethanesulfonamide.

What is the SMILES notation for N-[[2-fluoro-4-[[5-fluoro-4-(8-fluoro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-2-pyridinyl]amino]phenyl]methyl]-N-methylmethanesulfonamide?

The canonical SMILES for N-[[2-fluoro-4-[[5-fluoro-4-(8-fluoro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-2-pyridinyl]amino]phenyl]methyl]-N-methylmethanesulfonamide is CC(C)N1CC(C)(C)Oc2c(F)cc(-c3cc(Nc4ccc(CN(C)S(C)(=O)=O)c(F)c4)ncc3F)cc21.

What is the InChIKey of N-[[2-fluoro-4-[[5-fluoro-4-(8-fluoro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-2-pyridinyl]amino]phenyl]methyl]-N-methylmethanesulfonamide?

The InChIKey is WXQSUVYYOUXGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N4O3S/c1-16(2)34-15-27(3,4)37-26-22(29)9-18(10-24(26)34)20-12-25(31-13-23(20)30)32-19-8-7-17(21(28)11-19)14-33(5)38(6,35)36/h7-13,16H,14-15H2,1-6H3,(H,31,32).

What are the key properties of N-[[2-fluoro-4-[[5-fluoro-4-(8-fluoro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-2-pyridinyl]amino]phenyl]methyl]-N-methylmethanesulfonamide?

N-[[2-fluoro-4-[[5-fluoro-4-(8-fluoro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-2-pyridinyl]amino]phenyl]methyl]-N-methylmethanesulfonamide has a molecular weight of 548.63 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-fluoro-4-[[5-fluoro-4-(8-fluoro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-2-pyridinyl]amino]phenyl]methyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 139410132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).