6-[4-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxypentanoyl]-8-cyclopropyloxy-3,4-dihydro-1,3-benzoxazin-2-one;N-[5-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;8-cyclopropyloxy-2-oxo-3,4-dihydro-1,3-benzoxazine-6-carboxylic acid;N-[5-[5-(8-cyclopropyloxy-2-oxo-3,4-dihydro-1,3-benzoxazin-6-yl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide

C₉₇H₉₈F₁₂N₁₀O₂₁S₂ — CID 158959206

About 6-[4-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxypentanoyl]-8-cyclopropyloxy-3,4-dihydro-1,3-benzoxazin-2-one;N-[5-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;8-cyclopropyloxy-2-oxo-3,4-dihydro-1,3-benzoxazine-6-carboxylic acid;N-[5-[5-(8-cyclopropyloxy-2-oxo-3,4-dihydro-1,3-benzoxazin-6-yl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide

6-[4-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxypentanoyl]-8-cyclopropyloxy-3,4-dihydro-1,3-benzoxazin-2-one;N-[5-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;8-cyclopropyloxy-2-oxo-3,4-dihydro-1,3-benzoxazine-6-carboxylic acid;N-[5-[5-(8-cyclopropyloxy-2-oxo-3,4-dihydro-1,3-benzoxazin-6-yl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide (PubChem CID 158959206) has the molecular formula C₉₇H₉₈F₁₂N₁₀O₂₁S₂ and a molecular weight of 2032.01 g/mol. Its IUPAC name is 6-[4-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxypentanoyl]-8-cyclopropyloxy-3,4-dihydro-1,3-benzoxazin-2-one;N-[5-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;8-cyclopropyloxy-2-oxo-3,4-dihydro-1,3-benzoxazine-6-carboxylic acid;N-[5-[5-(8-cyclopropyloxy-2-oxo-3,4-dihydro-1,3-benzoxazin-6-yl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

• Compound Name: 6-[4-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxypentanoyl]-8-cyclopropyloxy-3,4-dihydro-1,3-benzoxazin-2-one;N-[5-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;8-cyclopropyloxy-2-oxo-3,4-dihydro-1,3-benzoxazine-6-carboxylic acid;N-[5-[5-(8-cyclopropyloxy-2-oxo-3,4-dihydro-1,3-benzoxazin-6-yl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide
• PubChem CID: 158959206
• Molecular Formula: C₉₇H₉₈F₁₂N₁₀O₂₁S₂
• Molecular Weight: 2032.01 g/mol
• Exact Mass: 2030.62
• IUPAC Name: 6-[4-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxypentanoyl]-8-cyclopropyloxy-3,4-dihydro-1,3-benzoxazin-2-one;N-[5-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;8-cyclopropyloxy-2-oxo-3,4-dihydro-1,3-benzoxazine-6-carboxylic acid;N-[5-[5-(8-cyclopropyloxy-2-oxo-3,4-dihydro-1,3-benzoxazin-6-yl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide
• SMILES: CC1(N)COc2c1cc(C(O)(CCC(=O)c1cc3c(c(OC4CC4)c1)OC(=O)NC3)C(F)(F)F)nc2-c1ccc(F)cc1.CC1(NS(=O)C(C)(C)C)COc2c1cc(C(O)(CCC(=O)c1cc3c(c(OC4CC4)c1)OC(=O)NC3)C(F)(F)F)nc2-c1ccc(F)cc1.CC1(NS(=O)C(C)(C)C)COc2c1cc(C(O)(CN)C(F)(F)F)nc2-c1ccc(F)cc1.O=C1NCc2cc(C(=O)O)cc(OC3CC3)c2O1
• InChI: InChI=1S/C34H35F4N3O7S.C30H27F4N3O6.C21H25F4N3O3S.C12H11NO5/c1-31(2,3)49(45)41-32(4)17-46-29-23(32)15-26(40-27(29)18-5-7-21(35)8-6-18)33(44,34(36,37)38)12-11-24(42)19-13-20-16-39-30(43)48-28(20)25(14-19)47-22-9-10-22;1-28(35)14-41-26-20(28)12-23(37-24(26)15-2-4-18(31)5-3-15)29(40,30(32,33)34)9-8-21(38)16-10-17-13-36-27(39)43-25(17)22(11-16)42-19-6-7-19;1-18(2,3)32(30)28-19(4)11-31-17-14(19)9-15(20(29,10-26)21(23,24)25)27-16(17)12-5-7-13(22)8-6-12;14-11(15)6-3-7-5-13-12(16)18-10(7)9(4-6)17-8-1-2-8/h5-8,13-15,22,41,44H,9-12,16-17H2,1-4H3,(H,39,43);2-5,10-12,19,40H,6-9,13-14,35H2,1H3,(H,36,39);5-9,28-29H,10-11,26H2,1-4H3;3-4,8H,1-2,5H2,(H,13,16)(H,14,15)
• InChIKey: JMKCLIILKICSRM-UHFFFAOYSA-N
• XLogP: 15.90
• TPSA: 451.41 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 25
• Rotatable Bonds: 26
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2032.01
LogP ≤ 5	15.90
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxypentanoyl]-8-cyclopropyloxy-3,4-dihydro-1,3-benzoxazin-2-one;N-[5-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;8-cyclopropyloxy-2-oxo-3,4-dihydro-1,3-benzoxazine-6-carboxylic acid;N-[5-[5-(8-cyclopropyloxy-2-oxo-3,4-dihydro-1,3-benzoxazin-6-yl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide?

The IUPAC name of 6-[4-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxypentanoyl]-8-cyclopropyloxy-3,4-dihydro-1,3-benzoxazin-2-one;N-[5-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;8-cyclopropyloxy-2-oxo-3,4-dihydro-1,3-benzoxazine-6-carboxylic acid;N-[5-[5-(8-cyclopropyloxy-2-oxo-3,4-dihydro-1,3-benzoxazin-6-yl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide (CID 158959206) is 6-[4-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxypentanoyl]-8-cyclopropyloxy-3,4-dihydro-1,3-benzoxazin-2-one;N-[5-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;8-cyclopropyloxy-2-oxo-3,4-dihydro-1,3-benzoxazine-6-carboxylic acid;N-[5-[5-(8-cyclopropyloxy-2-oxo-3,4-dihydro-1,3-benzoxazin-6-yl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide.

What is the SMILES notation for 6-[4-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxypentanoyl]-8-cyclopropyloxy-3,4-dihydro-1,3-benzoxazin-2-one;N-[5-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;8-cyclopropyloxy-2-oxo-3,4-dihydro-1,3-benzoxazine-6-carboxylic acid;N-[5-[5-(8-cyclopropyloxy-2-oxo-3,4-dihydro-1,3-benzoxazin-6-yl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide?

The canonical SMILES for 6-[4-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxypentanoyl]-8-cyclopropyloxy-3,4-dihydro-1,3-benzoxazin-2-one;N-[5-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;8-cyclopropyloxy-2-oxo-3,4-dihydro-1,3-benzoxazine-6-carboxylic acid;N-[5-[5-(8-cyclopropyloxy-2-oxo-3,4-dihydro-1,3-benzoxazin-6-yl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide is CC1(N)COc2c1cc(C(O)(CCC(=O)c1cc3c(c(OC4CC4)c1)OC(=O)NC3)C(F)(F)F)nc2-c1ccc(F)cc1.CC1(NS(=O)C(C)(C)C)COc2c1cc(C(O)(CCC(=O)c1cc3c(c(OC4CC4)c1)OC(=O)NC3)C(F)(F)F)nc2-c1ccc(F)cc1.CC1(NS(=O)C(C)(C)C)COc2c1cc(C(O)(CN)C(F)(F)F)nc2-c1ccc(F)cc1.O=C1NCc2cc(C(=O)O)cc(OC3CC3)c2O1.

What is the InChIKey of 6-[4-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxypentanoyl]-8-cyclopropyloxy-3,4-dihydro-1,3-benzoxazin-2-one;N-[5-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;8-cyclopropyloxy-2-oxo-3,4-dihydro-1,3-benzoxazine-6-carboxylic acid;N-[5-[5-(8-cyclopropyloxy-2-oxo-3,4-dihydro-1,3-benzoxazin-6-yl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide?

The InChIKey is JMKCLIILKICSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F4N3O7S.C30H27F4N3O6.C21H25F4N3O3S.C12H11NO5/c1-31(2,3)49(45)41-32(4)17-46-29-23(32)15-26(40-27(29)18-5-7-21(35)8-6-18)33(44,34(36,37)38)12-11-24(42)19-13-20-16-39-30(43)48-28(20)25(14-19)47-22-9-10-22;1-28(35)14-41-26-20(28)12-23(37-24(26)15-2-4-18(31)5-3-15)29(40,30(32,33)34)9-8-21(38)16-10-17-13-36-27(39)43-25(17)22(11-16)42-19-6-7-19;1-18(2,3)32(30)28-19(4)11-31-17-14(19)9-15(20(29,10-26)21(23,24)25)27-16(17)12-5-7-13(22)8-6-12;14-11(15)6-3-7-5-13-12(16)18-10(7)9(4-6)17-8-1-2-8/h5-8,13-15,22,41,44H,9-12,16-17H2,1-4H3,(H,39,43);2-5,10-12,19,40H,6-9,13-14,35H2,1H3,(H,36,39);5-9,28-29H,10-11,26H2,1-4H3;3-4,8H,1-2,5H2,(H,13,16)(H,14,15).

What are the key properties of 6-[4-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxypentanoyl]-8-cyclopropyloxy-3,4-dihydro-1,3-benzoxazin-2-one;N-[5-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;8-cyclopropyloxy-2-oxo-3,4-dihydro-1,3-benzoxazine-6-carboxylic acid;N-[5-[5-(8-cyclopropyloxy-2-oxo-3,4-dihydro-1,3-benzoxazin-6-yl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide?

6-[4-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxypentanoyl]-8-cyclopropyloxy-3,4-dihydro-1,3-benzoxazin-2-one;N-[5-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;8-cyclopropyloxy-2-oxo-3,4-dihydro-1,3-benzoxazine-6-carboxylic acid;N-[5-[5-(8-cyclopropyloxy-2-oxo-3,4-dihydro-1,3-benzoxazin-6-yl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 2032.01 g/mol, XLogP of 15.90, 26 rotatable bonds, 11 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxypentanoyl]-8-cyclopropyloxy-3,4-dihydro-1,3-benzoxazin-2-one;N-[5-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;8-cyclopropyloxy-2-oxo-3,4-dihydro-1,3-benzoxazine-6-carboxylic acid;N-[5-[5-(8-cyclopropyloxy-2-oxo-3,4-dihydro-1,3-benzoxazin-6-yl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 158959206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158959206 — identifiers, structure, computed properties (public domain)

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