[4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;[3,5-dichloro-4-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone

C46H38Cl4F6N8O6S — CID 157379917

About [4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;[3,5-dichloro-4-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone

[4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;[3,5-dichloro-4-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone (PubChem CID 157379917) has the molecular formula C46H38Cl4F6N8O6S and a molecular weight of 1086.73 g/mol. Its IUPAC name is [4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;[3,5-dichloro-4-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone.

Molecular Properties

• Compound Name: [4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;[3,5-dichloro-4-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone
• PubChem CID: 157379917
• Molecular Formula: C46H38Cl4F6N8O6S
• Molecular Weight: 1086.73 g/mol
• Exact Mass: 1084.13
• IUPAC Name: [4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;[3,5-dichloro-4-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone
• SMILES: Cc1cc(C(F)(F)F)nc2[nH]c(Cc3c(Cl)cnc(C(=O)N4CCOCC4)c3Cl)cc12.Cc1cc(C(F)(F)F)nc2c1cc(Cc1c(Cl)cnc(C(=O)N3CCOCC3)c1Cl)n2S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C26H21Cl2F3N4O4S.C20H17Cl2F3N4O2/c1-15-11-21(26(29,30)31)33-24-18(15)12-16(35(24)40(37,38)17-5-3-2-4-6-17)13-19-20(27)14-32-23(22(19)28)25(36)34-7-9-39-10-8-34;1-10-6-15(20(23,24)25)28-18-12(10)7-11(27-18)8-13-14(21)9-26-17(16(13)22)19(30)29-2-4-31-5-3-29/h2-6,11-12,14H,7-10,13H2,1H3;6-7,9H,2-5,8H2,1H3,(H,27,28)
• InChIKey: BKTJXFNAHHIEMX-UHFFFAOYSA-N
• XLogP: 10.02
• TPSA: 165.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1086.73
LogP ≤ 5	10.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;[3,5-dichloro-4-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone?

The IUPAC name of [4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;[3,5-dichloro-4-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone (CID 157379917) is [4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;[3,5-dichloro-4-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone.

What is the SMILES notation for [4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;[3,5-dichloro-4-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone?

The canonical SMILES for [4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;[3,5-dichloro-4-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone is Cc1cc(C(F)(F)F)nc2[nH]c(Cc3c(Cl)cnc(C(=O)N4CCOCC4)c3Cl)cc12.Cc1cc(C(F)(F)F)nc2c1cc(Cc1c(Cl)cnc(C(=O)N3CCOCC3)c1Cl)n2S(=O)(=O)c1ccccc1.

What is the InChIKey of [4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;[3,5-dichloro-4-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone?

The InChIKey is BKTJXFNAHHIEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2F3N4O4S.C20H17Cl2F3N4O2/c1-15-11-21(26(29,30)31)33-24-18(15)12-16(35(24)40(37,38)17-5-3-2-4-6-17)13-19-20(27)14-32-23(22(19)28)25(36)34-7-9-39-10-8-34;1-10-6-15(20(23,24)25)28-18-12(10)7-11(27-18)8-13-14(21)9-26-17(16(13)22)19(30)29-2-4-31-5-3-29/h2-6,11-12,14H,7-10,13H2,1H3;6-7,9H,2-5,8H2,1H3,(H,27,28).

What are the key properties of [4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;[3,5-dichloro-4-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone?

[4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;[3,5-dichloro-4-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone has a molecular weight of 1086.73 g/mol, XLogP of 10.02, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;[3,5-dichloro-4-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 157379917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).