1-(benzenesulfonyl)-3-[[2-fluoro-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-5-methoxypyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-methoxypyrrolo[2,3-b]pyridine;[1-(benzenesulfonyl)-5-methoxypyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methanol;tert-butyl N-(6-fluoro-5-formyl-2-pyridinyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate;3-[[2-fluoro-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine

C110H90F16IN17O14S3 — CID 123672210

About 1-(benzenesulfonyl)-3-[[2-fluoro-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-5-methoxypyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-methoxypyrrolo[2,3-b]pyridine;[1-(benzenesulfonyl)-5-methoxypyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methanol;tert-butyl N-(6-fluoro-5-formyl-2-pyridinyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate;3-[[2-fluoro-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine

1-(benzenesulfonyl)-3-[[2-fluoro-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-5-methoxypyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-methoxypyrrolo[2,3-b]pyridine;[1-(benzenesulfonyl)-5-methoxypyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methanol;tert-butyl N-(6-fluoro-5-formyl-2-pyridinyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate;3-[[2-fluoro-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine (PubChem CID 123672210) has the molecular formula C110H90F16IN17O14S3 and a molecular weight of 2401.11 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-[[2-fluoro-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-5-methoxypyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-methoxypyrrolo[2,3-b]pyridine;[1-(benzenesulfonyl)-5-methoxypyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methanol;tert-butyl N-(6-fluoro-5-formyl-2-pyridinyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate;3-[[2-fluoro-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-3-[[2-fluoro-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-5-methoxypyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-methoxypyrrolo[2,3-b]pyridine;[1-(benzenesulfonyl)-5-methoxypyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methanol;tert-butyl N-(6-fluoro-5-formyl-2-pyridinyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate;3-[[2-fluoro-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 123672210
• Molecular Formula: C110H90F16IN17O14S3
• Molecular Weight: 2401.11 g/mol
• Exact Mass: 2399.48
• IUPAC Name: 1-(benzenesulfonyl)-3-[[2-fluoro-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-5-methoxypyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-methoxypyrrolo[2,3-b]pyridine;[1-(benzenesulfonyl)-5-methoxypyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methanol;tert-butyl N-(6-fluoro-5-formyl-2-pyridinyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate;3-[[2-fluoro-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine
• SMILES: CC(C)(C)OC(=O)N(Cc1ccc(C(F)(F)F)nc1)c1ccc(C=O)c(F)n1.COc1cnc2[nH]cc(Cc3ccc(CCc4ccc(C(F)(F)F)nc4)nc3F)c2c1.COc1cnc2c(c1)c(C(O)c1ccc(CCc3ccc(C(F)(F)F)nc3)nc1F)cn2S(=O)(=O)c1ccccc1.COc1cnc2c(c1)c(Cc1ccc(CCc3ccc(C(F)(F)F)nc3)nc1F)cn2S(=O)(=O)c1ccccc1.COc1cnc2c(c1)c(I)cn2S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C28H22F4N4O4S.C28H22F4N4O3S.C22H18F4N4O.C18H17F4N3O3.C14H11IN2O3S/c1-40-19-13-22-23(16-36(27(22)34-15-19)41(38,39)20-5-3-2-4-6-20)25(37)21-11-10-18(35-26(21)29)9-7-17-8-12-24(33-14-17)28(30,31)32;1-39-22-14-24-20(17-36(27(24)34-16-22)40(37,38)23-5-3-2-4-6-23)13-19-9-11-21(35-26(19)29)10-7-18-8-12-25(33-15-18)28(30,31)32;1-31-17-9-18-15(11-28-21(18)29-12-17)8-14-4-6-16(30-20(14)23)5-2-13-3-7-19(27-10-13)22(24,25)26;1-17(2,3)28-16(27)25(14-7-5-12(10-26)15(19)24-14)9-11-4-6-13(23-8-11)18(20,21)22;1-20-10-7-12-13(15)9-17(14(12)16-8-10)21(18,19)11-5-3-2-4-6-11/h2-6,8,10-16,25,37H,7,9H2,1H3;2-6,8-9,11-12,14-17H,7,10,13H2,1H3;3-4,6-7,9-12H,2,5,8H2,1H3,(H,28,29);4-8,10H,9H2,1-3H3;2-9H,1H3
• InChIKey: DETRWVNCSFMNCU-UHFFFAOYSA-N
• XLogP: 22.87
• TPSA: 391.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 29
• Rotatable Bonds: 29
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2401.11
LogP ≤ 5	22.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-[[2-fluoro-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-5-methoxypyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-methoxypyrrolo[2,3-b]pyridine;[1-(benzenesulfonyl)-5-methoxypyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methanol;tert-butyl N-(6-fluoro-5-formyl-2-pyridinyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate;3-[[2-fluoro-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of 1-(benzenesulfonyl)-3-[[2-fluoro-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-5-methoxypyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-methoxypyrrolo[2,3-b]pyridine;[1-(benzenesulfonyl)-5-methoxypyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methanol;tert-butyl N-(6-fluoro-5-formyl-2-pyridinyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate;3-[[2-fluoro-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine (CID 123672210) is 1-(benzenesulfonyl)-3-[[2-fluoro-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-5-methoxypyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-methoxypyrrolo[2,3-b]pyridine;[1-(benzenesulfonyl)-5-methoxypyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methanol;tert-butyl N-(6-fluoro-5-formyl-2-pyridinyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate;3-[[2-fluoro-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 1-(benzenesulfonyl)-3-[[2-fluoro-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-5-methoxypyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-methoxypyrrolo[2,3-b]pyridine;[1-(benzenesulfonyl)-5-methoxypyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methanol;tert-butyl N-(6-fluoro-5-formyl-2-pyridinyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate;3-[[2-fluoro-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for 1-(benzenesulfonyl)-3-[[2-fluoro-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-5-methoxypyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-methoxypyrrolo[2,3-b]pyridine;[1-(benzenesulfonyl)-5-methoxypyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methanol;tert-butyl N-(6-fluoro-5-formyl-2-pyridinyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate;3-[[2-fluoro-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine is CC(C)(C)OC(=O)N(Cc1ccc(C(F)(F)F)nc1)c1ccc(C=O)c(F)n1.COc1cnc2[nH]cc(Cc3ccc(CCc4ccc(C(F)(F)F)nc4)nc3F)c2c1.COc1cnc2c(c1)c(C(O)c1ccc(CCc3ccc(C(F)(F)F)nc3)nc1F)cn2S(=O)(=O)c1ccccc1.COc1cnc2c(c1)c(Cc1ccc(CCc3ccc(C(F)(F)F)nc3)nc1F)cn2S(=O)(=O)c1ccccc1.COc1cnc2c(c1)c(I)cn2S(=O)(=O)c1ccccc1.

What is the InChIKey of 1-(benzenesulfonyl)-3-[[2-fluoro-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-5-methoxypyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-methoxypyrrolo[2,3-b]pyridine;[1-(benzenesulfonyl)-5-methoxypyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methanol;tert-butyl N-(6-fluoro-5-formyl-2-pyridinyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate;3-[[2-fluoro-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine?

The InChIKey is DETRWVNCSFMNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F4N4O4S.C28H22F4N4O3S.C22H18F4N4O.C18H17F4N3O3.C14H11IN2O3S/c1-40-19-13-22-23(16-36(27(22)34-15-19)41(38,39)20-5-3-2-4-6-20)25(37)21-11-10-18(35-26(21)29)9-7-17-8-12-24(33-14-17)28(30,31)32;1-39-22-14-24-20(17-36(27(24)34-16-22)40(37,38)23-5-3-2-4-6-23)13-19-9-11-21(35-26(19)29)10-7-18-8-12-25(33-15-18)28(30,31)32;1-31-17-9-18-15(11-28-21(18)29-12-17)8-14-4-6-16(30-20(14)23)5-2-13-3-7-19(27-10-13)22(24,25)26;1-17(2,3)28-16(27)25(14-7-5-12(10-26)15(19)24-14)9-11-4-6-13(23-8-11)18(20,21)22;1-20-10-7-12-13(15)9-17(14(12)16-8-10)21(18,19)11-5-3-2-4-6-11/h2-6,8,10-16,25,37H,7,9H2,1H3;2-6,8-9,11-12,14-17H,7,10,13H2,1H3;3-4,6-7,9-12H,2,5,8H2,1H3,(H,28,29);4-8,10H,9H2,1-3H3;2-9H,1H3.

What are the key properties of 1-(benzenesulfonyl)-3-[[2-fluoro-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-5-methoxypyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-methoxypyrrolo[2,3-b]pyridine;[1-(benzenesulfonyl)-5-methoxypyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methanol;tert-butyl N-(6-fluoro-5-formyl-2-pyridinyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate;3-[[2-fluoro-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine?

1-(benzenesulfonyl)-3-[[2-fluoro-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-5-methoxypyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-methoxypyrrolo[2,3-b]pyridine;[1-(benzenesulfonyl)-5-methoxypyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methanol;tert-butyl N-(6-fluoro-5-formyl-2-pyridinyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate;3-[[2-fluoro-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 2401.11 g/mol, XLogP of 22.87, 29 rotatable bonds, 2 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-3-[[2-fluoro-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-5-methoxypyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-methoxypyrrolo[2,3-b]pyridine;[1-(benzenesulfonyl)-5-methoxypyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methanol;tert-butyl N-(6-fluoro-5-formyl-2-pyridinyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate;3-[[2-fluoro-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 123672210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).