2-[3-[(2-cyclopropyl-4-methyl-1,1-dioxo-3H-pyrido[2,3-e][1,2,4]thiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiopyrano[3,2-b]pyridin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-1-methylidene-1-oxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid

C85H78F10N8O15S4 — CID 160723497

About 2-[3-[(2-cyclopropyl-4-methyl-1,1-dioxo-3H-pyrido[2,3-e][1,2,4]thiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiopyrano[3,2-b]pyridin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-1-methylidene-1-oxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid

2-[3-[(2-cyclopropyl-4-methyl-1,1-dioxo-3H-pyrido[2,3-e][1,2,4]thiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiopyrano[3,2-b]pyridin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-1-methylidene-1-oxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid (PubChem CID 160723497) has the molecular formula C85H78F10N8O15S4 and a molecular weight of 1769.85 g/mol. Its IUPAC name is 2-[3-[(2-cyclopropyl-4-methyl-1,1-dioxo-3H-pyrido[2,3-e][1,2,4]thiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiopyrano[3,2-b]pyridin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-1-methylidene-1-oxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[(2-cyclopropyl-4-methyl-1,1-dioxo-3H-pyrido[2,3-e][1,2,4]thiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiopyrano[3,2-b]pyridin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-1-methylidene-1-oxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
• PubChem CID: 160723497
• Molecular Formula: C85H78F10N8O15S4
• Molecular Weight: 1769.85 g/mol
• Exact Mass: 1768.43
• IUPAC Name: 2-[3-[(2-cyclopropyl-4-methyl-1,1-dioxo-3H-pyrido[2,3-e][1,2,4]thiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiopyrano[3,2-b]pyridin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-1-methylidene-1-oxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
• SMILES: C=S1(=O)CCC(F)(F)c2cc(Cc3c(C)n(CC(=O)O)c4ccc(F)cc34)ccc21.Cc1c(Cc2ccc3c(c2)C(F)(F)CCS3(=O)=O)c2cc(F)ccc2n1CC(=O)O.Cc1c(Cc2ccc3c(n2)C(F)(F)CCS3(=O)=O)c2cc(F)ccc2n1CC(=O)O.Cc1c(Cc2ccc3c(n2)N(C)CN(C2CC2)S3(=O)=O)c2cc(F)ccc2n1CC(=O)O
• InChI: InChI=1S/C22H20F3NO3S.C22H23FN4O4S.C21H18F3NO4S.C20H17F3N2O4S/c1-13-16(17-11-15(23)4-5-19(17)26(13)12-21(27)28)9-14-3-6-20-18(10-14)22(24,25)7-8-30(20,2)29;1-13-17(18-9-14(23)3-7-19(18)26(13)11-21(28)29)10-15-4-8-20-22(24-15)25(2)12-27(16-5-6-16)32(20,30)31;1-12-15(16-10-14(22)3-4-18(16)25(12)11-20(26)27)8-13-2-5-19-17(9-13)21(23,24)6-7-30(19,28)29;1-11-14(15-8-12(21)2-4-16(15)25(11)10-18(26)27)9-13-3-5-17-19(24-13)20(22,23)6-7-30(17,28)29/h3-6,10-11H,2,7-9,12H2,1H3,(H,27,28);3-4,7-9,16H,5-6,10-12H2,1-2H3,(H,28,29);2-5,9-10H,6-8,11H2,1H3,(H,26,27);2-5,8H,6-7,9-10H2,1H3,(H,26,27)
• InChIKey: RTKGGIPWQUMRJB-UHFFFAOYSA-N
• XLogP: 14.52
• TPSA: 320.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1769.85
LogP ≤ 5	14.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-cyclopropyl-4-methyl-1,1-dioxo-3H-pyrido[2,3-e][1,2,4]thiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiopyrano[3,2-b]pyridin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-1-methylidene-1-oxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?

The IUPAC name of 2-[3-[(2-cyclopropyl-4-methyl-1,1-dioxo-3H-pyrido[2,3-e][1,2,4]thiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiopyrano[3,2-b]pyridin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-1-methylidene-1-oxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid (CID 160723497) is 2-[3-[(2-cyclopropyl-4-methyl-1,1-dioxo-3H-pyrido[2,3-e][1,2,4]thiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiopyrano[3,2-b]pyridin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-1-methylidene-1-oxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid.

What is the SMILES notation for 2-[3-[(2-cyclopropyl-4-methyl-1,1-dioxo-3H-pyrido[2,3-e][1,2,4]thiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiopyrano[3,2-b]pyridin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-1-methylidene-1-oxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?

The canonical SMILES for 2-[3-[(2-cyclopropyl-4-methyl-1,1-dioxo-3H-pyrido[2,3-e][1,2,4]thiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiopyrano[3,2-b]pyridin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-1-methylidene-1-oxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid is C=S1(=O)CCC(F)(F)c2cc(Cc3c(C)n(CC(=O)O)c4ccc(F)cc34)ccc21.Cc1c(Cc2ccc3c(c2)C(F)(F)CCS3(=O)=O)c2cc(F)ccc2n1CC(=O)O.Cc1c(Cc2ccc3c(n2)C(F)(F)CCS3(=O)=O)c2cc(F)ccc2n1CC(=O)O.Cc1c(Cc2ccc3c(n2)N(C)CN(C2CC2)S3(=O)=O)c2cc(F)ccc2n1CC(=O)O.

What is the InChIKey of 2-[3-[(2-cyclopropyl-4-methyl-1,1-dioxo-3H-pyrido[2,3-e][1,2,4]thiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiopyrano[3,2-b]pyridin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-1-methylidene-1-oxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?

The InChIKey is RTKGGIPWQUMRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO3S.C22H23FN4O4S.C21H18F3NO4S.C20H17F3N2O4S/c1-13-16(17-11-15(23)4-5-19(17)26(13)12-21(27)28)9-14-3-6-20-18(10-14)22(24,25)7-8-30(20,2)29;1-13-17(18-9-14(23)3-7-19(18)26(13)11-21(28)29)10-15-4-8-20-22(24-15)25(2)12-27(16-5-6-16)32(20,30)31;1-12-15(16-10-14(22)3-4-18(16)25(12)11-20(26)27)8-13-2-5-19-17(9-13)21(23,24)6-7-30(19,28)29;1-11-14(15-8-12(21)2-4-16(15)25(11)10-18(26)27)9-13-3-5-17-19(24-13)20(22,23)6-7-30(17,28)29/h3-6,10-11H,2,7-9,12H2,1H3,(H,27,28);3-4,7-9,16H,5-6,10-12H2,1-2H3,(H,28,29);2-5,9-10H,6-8,11H2,1H3,(H,26,27);2-5,8H,6-7,9-10H2,1H3,(H,26,27).

What are the key properties of 2-[3-[(2-cyclopropyl-4-methyl-1,1-dioxo-3H-pyrido[2,3-e][1,2,4]thiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiopyrano[3,2-b]pyridin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-1-methylidene-1-oxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?

2-[3-[(2-cyclopropyl-4-methyl-1,1-dioxo-3H-pyrido[2,3-e][1,2,4]thiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiopyrano[3,2-b]pyridin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-1-methylidene-1-oxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid has a molecular weight of 1769.85 g/mol, XLogP of 14.52, 17 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2-cyclopropyl-4-methyl-1,1-dioxo-3H-pyrido[2,3-e][1,2,4]thiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiopyrano[3,2-b]pyridin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-1-methylidene-1-oxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid is sourced from PubChem (CID 160723497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).