N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]pyridine-4-carboxamide;4-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,4-benzothiazin-3-one;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3,4-dihydroquinolin-2-one;4-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,1-dioxo-1λ6,4-benzothiazin-3-one

C85H72F6N14O8S3 — CID 157170714

About N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]pyridine-4-carboxamide;4-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,4-benzothiazin-3-one;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3,4-dihydroquinolin-2-one;4-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,1-dioxo-1λ6,4-benzothiazin-3-one

N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]pyridine-4-carboxamide;4-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,4-benzothiazin-3-one;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3,4-dihydroquinolin-2-one;4-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,1-dioxo-1λ6,4-benzothiazin-3-one (PubChem CID 157170714) has the molecular formula C85H72F6N14O8S3 and a molecular weight of 1627.79 g/mol. Its IUPAC name is N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]pyridine-4-carboxamide;4-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,4-benzothiazin-3-one;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3,4-dihydroquinolin-2-one;4-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,1-dioxo-1λ6,4-benzothiazin-3-one.

Molecular Properties

• Compound Name: N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]pyridine-4-carboxamide;4-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,4-benzothiazin-3-one;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3,4-dihydroquinolin-2-one;4-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,1-dioxo-1λ6,4-benzothiazin-3-one
• PubChem CID: 157170714
• Molecular Formula: C85H72F6N14O8S3
• Molecular Weight: 1627.79 g/mol
• Exact Mass: 1626.47
• IUPAC Name: N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]pyridine-4-carboxamide;4-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,4-benzothiazin-3-one;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3,4-dihydroquinolin-2-one;4-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,1-dioxo-1λ6,4-benzothiazin-3-one
• SMILES: Cn1cc(-c2ccc(CN3C(=O)CCc4ccccc43)c(F)c2)cn1.Cn1cc(-c2ccc(CN3C(=O)CS(=O)(=O)c4ccccc43)c(F)c2)cn1.Cn1cc(-c2ccc(CN3C(=O)CSc4ccccc43)c(F)c2)cn1.Cn1cc(-c2ccc(Cn3cc(S(=O)(=O)CCNC(=O)c4ccncc4)c4c(F)cc(F)cc43)c(F)c2)cn1
• InChI: InChI=1S/C27H22F3N5O3S.C20H18FN3O.C19H16FN3O3S.C19H16FN3OS/c1-34-14-20(13-33-34)18-2-3-19(22(29)10-18)15-35-16-25(26-23(30)11-21(28)12-24(26)35)39(37,38)9-8-32-27(36)17-4-6-31-7-5-17;1-23-12-17(11-22-23)15-6-7-16(18(21)10-15)13-24-19-5-3-2-4-14(19)8-9-20(24)25;1-22-10-15(9-21-22)13-6-7-14(16(20)8-13)11-23-17-4-2-3-5-18(17)27(25,26)12-19(23)24;1-22-10-15(9-21-22)13-6-7-14(16(20)8-13)11-23-17-4-2-3-5-18(17)25-12-19(23)24/h2-7,10-14,16H,8-9,15H2,1H3,(H,32,36);2-7,10-12H,8-9,13H2,1H3;2-10H,11-12H2,1H3;2-10H,11-12H2,1H3
• InChIKey: ANKWAVMUVPUTQD-UHFFFAOYSA-N
• XLogP: 14.22
• TPSA: 247.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1627.79
LogP ≤ 5	14.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]pyridine-4-carboxamide;4-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,4-benzothiazin-3-one;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3,4-dihydroquinolin-2-one;4-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,1-dioxo-1λ6,4-benzothiazin-3-one?

The IUPAC name of N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]pyridine-4-carboxamide;4-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,4-benzothiazin-3-one;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3,4-dihydroquinolin-2-one;4-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,1-dioxo-1λ6,4-benzothiazin-3-one (CID 157170714) is N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]pyridine-4-carboxamide;4-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,4-benzothiazin-3-one;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3,4-dihydroquinolin-2-one;4-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,1-dioxo-1λ6,4-benzothiazin-3-one.

What is the SMILES notation for N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]pyridine-4-carboxamide;4-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,4-benzothiazin-3-one;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3,4-dihydroquinolin-2-one;4-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,1-dioxo-1λ6,4-benzothiazin-3-one?

The canonical SMILES for N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]pyridine-4-carboxamide;4-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,4-benzothiazin-3-one;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3,4-dihydroquinolin-2-one;4-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,1-dioxo-1λ6,4-benzothiazin-3-one is Cn1cc(-c2ccc(CN3C(=O)CCc4ccccc43)c(F)c2)cn1.Cn1cc(-c2ccc(CN3C(=O)CS(=O)(=O)c4ccccc43)c(F)c2)cn1.Cn1cc(-c2ccc(CN3C(=O)CSc4ccccc43)c(F)c2)cn1.Cn1cc(-c2ccc(Cn3cc(S(=O)(=O)CCNC(=O)c4ccncc4)c4c(F)cc(F)cc43)c(F)c2)cn1.

What is the InChIKey of N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]pyridine-4-carboxamide;4-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,4-benzothiazin-3-one;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3,4-dihydroquinolin-2-one;4-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,1-dioxo-1λ6,4-benzothiazin-3-one?

The InChIKey is ANKWAVMUVPUTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N5O3S.C20H18FN3O.C19H16FN3O3S.C19H16FN3OS/c1-34-14-20(13-33-34)18-2-3-19(22(29)10-18)15-35-16-25(26-23(30)11-21(28)12-24(26)35)39(37,38)9-8-32-27(36)17-4-6-31-7-5-17;1-23-12-17(11-22-23)15-6-7-16(18(21)10-15)13-24-19-5-3-2-4-14(19)8-9-20(24)25;1-22-10-15(9-21-22)13-6-7-14(16(20)8-13)11-23-17-4-2-3-5-18(17)27(25,26)12-19(23)24;1-22-10-15(9-21-22)13-6-7-14(16(20)8-13)11-23-17-4-2-3-5-18(17)25-12-19(23)24/h2-7,10-14,16H,8-9,15H2,1H3,(H,32,36);2-7,10-12H,8-9,13H2,1H3;2-10H,11-12H2,1H3;2-10H,11-12H2,1H3.

What are the key properties of N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]pyridine-4-carboxamide;4-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,4-benzothiazin-3-one;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3,4-dihydroquinolin-2-one;4-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,1-dioxo-1λ6,4-benzothiazin-3-one?

N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]pyridine-4-carboxamide;4-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,4-benzothiazin-3-one;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3,4-dihydroquinolin-2-one;4-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,1-dioxo-1λ6,4-benzothiazin-3-one has a molecular weight of 1627.79 g/mol, XLogP of 14.22, 17 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]pyridine-4-carboxamide;4-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,4-benzothiazin-3-one;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3,4-dihydroquinolin-2-one;4-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,1-dioxo-1λ6,4-benzothiazin-3-one is sourced from PubChem (CID 157170714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).