3-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2,4-dichlorobenzoic acid;tert-butyl 3-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-2,4-dichlorobenzoate

C50H38Cl4F6N4O9S2 — CID 159819635

About 3-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2,4-dichlorobenzoic acid;tert-butyl 3-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-2,4-dichlorobenzoate

3-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2,4-dichlorobenzoic acid;tert-butyl 3-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-2,4-dichlorobenzoate (PubChem CID 159819635) has the molecular formula C50H38Cl4F6N4O9S2 and a molecular weight of 1158.81 g/mol. Its IUPAC name is 3-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2,4-dichlorobenzoic acid;tert-butyl 3-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-2,4-dichlorobenzoate.

Molecular Properties

• Compound Name: 3-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2,4-dichlorobenzoic acid;tert-butyl 3-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-2,4-dichlorobenzoate
• PubChem CID: 159819635
• Molecular Formula: C50H38Cl4F6N4O9S2
• Molecular Weight: 1158.81 g/mol
• Exact Mass: 1156.07
• IUPAC Name: 3-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2,4-dichlorobenzoic acid;tert-butyl 3-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-2,4-dichlorobenzoate
• SMILES: Cc1cc(C(F)(F)F)nc2c1cc(C(O)c1c(Cl)ccc(C(=O)OC(C)(C)C)c1Cl)n2S(=O)(=O)c1ccccc1.Cc1cc(C(F)(F)F)nc2c1cc(Cc1c(Cl)ccc(C(=O)O)c1Cl)n2S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C27H23Cl2F3N2O5S.C23H15Cl2F3N2O4S/c1-14-12-20(27(30,31)32)33-24-17(14)13-19(34(24)40(37,38)15-8-6-5-7-9-15)23(35)21-18(28)11-10-16(22(21)29)25(36)39-26(2,3)4;1-12-9-19(23(26,27)28)29-21-16(12)10-13(30(21)35(33,34)14-5-3-2-4-6-14)11-17-18(24)8-7-15(20(17)25)22(31)32/h5-13,23,35H,1-4H3;2-10H,11H2,1H3,(H,31,32)
• InChIKey: NMBJTSICXJNFGJ-UHFFFAOYSA-N
• XLogP: 13.14
• TPSA: 187.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1158.81
LogP ≤ 5	13.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2,4-dichlorobenzoic acid;tert-butyl 3-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-2,4-dichlorobenzoate?

The IUPAC name of 3-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2,4-dichlorobenzoic acid;tert-butyl 3-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-2,4-dichlorobenzoate (CID 159819635) is 3-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2,4-dichlorobenzoic acid;tert-butyl 3-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-2,4-dichlorobenzoate.

What is the SMILES notation for 3-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2,4-dichlorobenzoic acid;tert-butyl 3-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-2,4-dichlorobenzoate?

The canonical SMILES for 3-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2,4-dichlorobenzoic acid;tert-butyl 3-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-2,4-dichlorobenzoate is Cc1cc(C(F)(F)F)nc2c1cc(C(O)c1c(Cl)ccc(C(=O)OC(C)(C)C)c1Cl)n2S(=O)(=O)c1ccccc1.Cc1cc(C(F)(F)F)nc2c1cc(Cc1c(Cl)ccc(C(=O)O)c1Cl)n2S(=O)(=O)c1ccccc1.

What is the InChIKey of 3-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2,4-dichlorobenzoic acid;tert-butyl 3-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-2,4-dichlorobenzoate?

The InChIKey is NMBJTSICXJNFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2F3N2O5S.C23H15Cl2F3N2O4S/c1-14-12-20(27(30,31)32)33-24-17(14)13-19(34(24)40(37,38)15-8-6-5-7-9-15)23(35)21-18(28)11-10-16(22(21)29)25(36)39-26(2,3)4;1-12-9-19(23(26,27)28)29-21-16(12)10-13(30(21)35(33,34)14-5-3-2-4-6-14)11-17-18(24)8-7-15(20(17)25)22(31)32/h5-13,23,35H,1-4H3;2-10H,11H2,1H3,(H,31,32).

What are the key properties of 3-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2,4-dichlorobenzoic acid;tert-butyl 3-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-2,4-dichlorobenzoate?

3-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2,4-dichlorobenzoic acid;tert-butyl 3-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-2,4-dichlorobenzoate has a molecular weight of 1158.81 g/mol, XLogP of 13.14, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2,4-dichlorobenzoic acid;tert-butyl 3-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-2,4-dichlorobenzoate is sourced from PubChem (CID 159819635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).