(2S)-2-[4-(4-chlorophenyl)-1-[(2,2-difluorocyclopropyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(4-chlorophenyl)-1-[(2,2-difluorocyclopropyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;sulfane

C76H93Cl3F4N6O9S3 — CID 160519239

About (2S)-2-[4-(4-chlorophenyl)-1-[(2,2-difluorocyclopropyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(4-chlorophenyl)-1-[(2,2-difluorocyclopropyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;sulfane

(2S)-2-[4-(4-chlorophenyl)-1-[(2,2-difluorocyclopropyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(4-chlorophenyl)-1-[(2,2-difluorocyclopropyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;sulfane (PubChem CID 160519239) has the molecular formula C76H93Cl3F4N6O9S3 and a molecular weight of 1513.16 g/mol. Its IUPAC name is (2S)-2-[4-(4-chlorophenyl)-1-[(2,2-difluorocyclopropyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(4-chlorophenyl)-1-[(2,2-difluorocyclopropyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;sulfane.

Molecular Properties

• Compound Name: (2S)-2-[4-(4-chlorophenyl)-1-[(2,2-difluorocyclopropyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(4-chlorophenyl)-1-[(2,2-difluorocyclopropyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;sulfane
• PubChem CID: 160519239
• Molecular Formula: C76H93Cl3F4N6O9S3
• Molecular Weight: 1513.16 g/mol
• Exact Mass: 1510.52
• IUPAC Name: (2S)-2-[4-(4-chlorophenyl)-1-[(2,2-difluorocyclopropyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(4-chlorophenyl)-1-[(2,2-difluorocyclopropyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;sulfane
• SMILES: COC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2[nH]c(C)c(C)c2c1-c1ccc(Cl)cc1.COC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2c(c(C)c(C)n2CC2CC2(F)F)c1-c1ccc(Cl)cc1.Cc1nc2c(c(C)c(C)n2CC2CC2(F)F)c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O.S.S.S
• InChI: InChI=1S/C27H31ClF2N2O3.C26H29ClF2N2O3.C23H27ClN2O3.3H2S/c1-14-16(3)32(13-18-12-27(18,29)30)24-20(14)22(17-8-10-19(28)11-9-17)21(15(2)31-24)23(25(33)34-7)35-26(4,5)6;1-13-15(3)31(12-17-11-26(17,28)29)23-19(13)21(16-7-9-18(27)10-8-16)20(14(2)30-23)22(24(32)33)34-25(4,5)6;1-12-13(2)25-21-17(12)19(15-8-10-16(24)11-9-15)18(14(3)26-21)20(22(27)28-7)29-23(4,5)6;;;/h8-11,18,23H,12-13H2,1-7H3;7-10,17,22H,11-12H2,1-6H3,(H,32,33);8-11,20H,1-7H3,(H,25,26);3*1H2/t18?,23-;17?,22-;20-;;;/m000.../s1
• InChIKey: QUBCXFPWIZMHPB-USXXPHKPSA-N
• XLogP: 20.02
• TPSA: 181.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1513.16
LogP ≤ 5	20.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4-chlorophenyl)-1-[(2,2-difluorocyclopropyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(4-chlorophenyl)-1-[(2,2-difluorocyclopropyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;sulfane?

The IUPAC name of (2S)-2-[4-(4-chlorophenyl)-1-[(2,2-difluorocyclopropyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(4-chlorophenyl)-1-[(2,2-difluorocyclopropyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;sulfane (CID 160519239) is (2S)-2-[4-(4-chlorophenyl)-1-[(2,2-difluorocyclopropyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(4-chlorophenyl)-1-[(2,2-difluorocyclopropyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;sulfane.

What is the SMILES notation for (2S)-2-[4-(4-chlorophenyl)-1-[(2,2-difluorocyclopropyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(4-chlorophenyl)-1-[(2,2-difluorocyclopropyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;sulfane?

The canonical SMILES for (2S)-2-[4-(4-chlorophenyl)-1-[(2,2-difluorocyclopropyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(4-chlorophenyl)-1-[(2,2-difluorocyclopropyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;sulfane is COC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2[nH]c(C)c(C)c2c1-c1ccc(Cl)cc1.COC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2c(c(C)c(C)n2CC2CC2(F)F)c1-c1ccc(Cl)cc1.Cc1nc2c(c(C)c(C)n2CC2CC2(F)F)c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O.S.S.S.

What is the InChIKey of (2S)-2-[4-(4-chlorophenyl)-1-[(2,2-difluorocyclopropyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(4-chlorophenyl)-1-[(2,2-difluorocyclopropyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;sulfane?

The InChIKey is QUBCXFPWIZMHPB-USXXPHKPSA-N. The full InChI is InChI=1S/C27H31ClF2N2O3.C26H29ClF2N2O3.C23H27ClN2O3.3H2S/c1-14-16(3)32(13-18-12-27(18,29)30)24-20(14)22(17-8-10-19(28)11-9-17)21(15(2)31-24)23(25(33)34-7)35-26(4,5)6;1-13-15(3)31(12-17-11-26(17,28)29)23-19(13)21(16-7-9-18(27)10-8-16)20(14(2)30-23)22(24(32)33)34-25(4,5)6;1-12-13(2)25-21-17(12)19(15-8-10-16(24)11-9-15)18(14(3)26-21)20(22(27)28-7)29-23(4,5)6;;;/h8-11,18,23H,12-13H2,1-7H3;7-10,17,22H,11-12H2,1-6H3,(H,32,33);8-11,20H,1-7H3,(H,25,26);3*1H2/t18?,23-;17?,22-;20-;;;/m000.../s1.

What are the key properties of (2S)-2-[4-(4-chlorophenyl)-1-[(2,2-difluorocyclopropyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(4-chlorophenyl)-1-[(2,2-difluorocyclopropyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;sulfane?

(2S)-2-[4-(4-chlorophenyl)-1-[(2,2-difluorocyclopropyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(4-chlorophenyl)-1-[(2,2-difluorocyclopropyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;sulfane has a molecular weight of 1513.16 g/mol, XLogP of 20.02, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-(4-chlorophenyl)-1-[(2,2-difluorocyclopropyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(4-chlorophenyl)-1-[(2,2-difluorocyclopropyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;sulfane is sourced from PubChem (CID 160519239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).