(1S)-1-[4-(4-chlorophenyl)-1-[(2,2-difluorocyclopropyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-1-[(2-fluoro-3-pyridinyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2S)-2-[4-(4-chlorophenyl)-1-(2-methoxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;1-[2-[4-(4-chlorophenyl)-2,3,6-trimethyl-5-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl]pyrrolidin-2-one;sulfane

C110H135Cl4F3N10O11S3 — CID 161464870

About (1S)-1-[4-(4-chlorophenyl)-1-[(2,2-difluorocyclopropyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-1-[(2-fluoro-3-pyridinyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2S)-2-[4-(4-chlorophenyl)-1-(2-methoxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;1-[2-[4-(4-chlorophenyl)-2,3,6-trimethyl-5-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl]pyrrolidin-2-one;sulfane

(1S)-1-[4-(4-chlorophenyl)-1-[(2,2-difluorocyclopropyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-1-[(2-fluoro-3-pyridinyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2S)-2-[4-(4-chlorophenyl)-1-(2-methoxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;1-[2-[4-(4-chlorophenyl)-2,3,6-trimethyl-5-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl]pyrrolidin-2-one;sulfane (PubChem CID 161464870) has the molecular formula C110H135Cl4F3N10O11S3 and a molecular weight of 2068.36 g/mol. Its IUPAC name is (1S)-1-[4-(4-chlorophenyl)-1-[(2,2-difluorocyclopropyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-1-[(2-fluoro-3-pyridinyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2S)-2-[4-(4-chlorophenyl)-1-(2-methoxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;1-[2-[4-(4-chlorophenyl)-2,3,6-trimethyl-5-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl]pyrrolidin-2-one;sulfane.

Molecular Properties

• Compound Name: (1S)-1-[4-(4-chlorophenyl)-1-[(2,2-difluorocyclopropyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-1-[(2-fluoro-3-pyridinyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2S)-2-[4-(4-chlorophenyl)-1-(2-methoxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;1-[2-[4-(4-chlorophenyl)-2,3,6-trimethyl-5-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl]pyrrolidin-2-one;sulfane
• PubChem CID: 161464870
• Molecular Formula: C110H135Cl4F3N10O11S3
• Molecular Weight: 2068.36 g/mol
• Exact Mass: 2064.82
• IUPAC Name: (1S)-1-[4-(4-chlorophenyl)-1-[(2,2-difluorocyclopropyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-1-[(2-fluoro-3-pyridinyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2S)-2-[4-(4-chlorophenyl)-1-(2-methoxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;1-[2-[4-(4-chlorophenyl)-2,3,6-trimethyl-5-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl]pyrrolidin-2-one;sulfane
• SMILES: CC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2c(c(C)c(C)n2CC2CC2(F)F)c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2c(c(C)c(C)n2CCN2CCCC2=O)c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2c(c(C)c(C)n2Cc2cccnc2F)c1-c1ccc(Cl)cc1.COCCn1c(C)c(C)c2c(-c3ccc(Cl)cc3)c([C@H](OC(C)(C)C)C(=O)O)c(C)nc21.S.S.S
• InChI: InChI=1S/C29H31ClFN3O2.C29H36ClN3O3.C27H31ClF2N2O2.C25H31ClN2O4.3H2S/c1-16-18(3)34(15-21-9-8-14-32-27(21)31)28-23(16)25(20-10-12-22(30)13-11-20)24(17(2)33-28)26(19(4)35)36-29(5,6)7;1-17-19(3)33(16-15-32-14-8-9-23(32)35)28-24(17)26(21-10-12-22(30)13-11-21)25(18(2)31-28)27(20(4)34)36-29(5,6)7;1-14-16(3)32(13-19-12-27(19,29)30)25-21(14)23(18-8-10-20(28)11-9-18)22(15(2)31-25)24(17(4)33)34-26(5,6)7;1-14-16(3)28(12-13-31-7)23-19(14)21(17-8-10-18(26)11-9-17)20(15(2)27-23)22(24(29)30)32-25(4,5)6;;;/h8-14,26H,15H2,1-7H3;10-13,27H,8-9,14-16H2,1-7H3;8-11,19,24H,12-13H2,1-7H3;8-11,22H,12-13H2,1-7H3,(H,29,30);3*1H2/t26-;27-;19?,24-;22-;;;/m1110.../s1
• InChIKey: WCHFSOSHZIIFPZ-RKYJDJQCSA-N
• XLogP: 27.25
• TPSA: 239.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 26
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2068.36
LogP ≤ 5	27.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-(4-chlorophenyl)-1-[(2,2-difluorocyclopropyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-1-[(2-fluoro-3-pyridinyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2S)-2-[4-(4-chlorophenyl)-1-(2-methoxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;1-[2-[4-(4-chlorophenyl)-2,3,6-trimethyl-5-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl]pyrrolidin-2-one;sulfane?

The IUPAC name of (1S)-1-[4-(4-chlorophenyl)-1-[(2,2-difluorocyclopropyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-1-[(2-fluoro-3-pyridinyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2S)-2-[4-(4-chlorophenyl)-1-(2-methoxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;1-[2-[4-(4-chlorophenyl)-2,3,6-trimethyl-5-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl]pyrrolidin-2-one;sulfane (CID 161464870) is (1S)-1-[4-(4-chlorophenyl)-1-[(2,2-difluorocyclopropyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-1-[(2-fluoro-3-pyridinyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2S)-2-[4-(4-chlorophenyl)-1-(2-methoxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;1-[2-[4-(4-chlorophenyl)-2,3,6-trimethyl-5-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl]pyrrolidin-2-one;sulfane.

What is the SMILES notation for (1S)-1-[4-(4-chlorophenyl)-1-[(2,2-difluorocyclopropyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-1-[(2-fluoro-3-pyridinyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2S)-2-[4-(4-chlorophenyl)-1-(2-methoxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;1-[2-[4-(4-chlorophenyl)-2,3,6-trimethyl-5-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl]pyrrolidin-2-one;sulfane?

The canonical SMILES for (1S)-1-[4-(4-chlorophenyl)-1-[(2,2-difluorocyclopropyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-1-[(2-fluoro-3-pyridinyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2S)-2-[4-(4-chlorophenyl)-1-(2-methoxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;1-[2-[4-(4-chlorophenyl)-2,3,6-trimethyl-5-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl]pyrrolidin-2-one;sulfane is CC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2c(c(C)c(C)n2CC2CC2(F)F)c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2c(c(C)c(C)n2CCN2CCCC2=O)c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2c(c(C)c(C)n2Cc2cccnc2F)c1-c1ccc(Cl)cc1.COCCn1c(C)c(C)c2c(-c3ccc(Cl)cc3)c([C@H](OC(C)(C)C)C(=O)O)c(C)nc21.S.S.S.

What is the InChIKey of (1S)-1-[4-(4-chlorophenyl)-1-[(2,2-difluorocyclopropyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-1-[(2-fluoro-3-pyridinyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2S)-2-[4-(4-chlorophenyl)-1-(2-methoxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;1-[2-[4-(4-chlorophenyl)-2,3,6-trimethyl-5-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl]pyrrolidin-2-one;sulfane?

The InChIKey is WCHFSOSHZIIFPZ-RKYJDJQCSA-N. The full InChI is InChI=1S/C29H31ClFN3O2.C29H36ClN3O3.C27H31ClF2N2O2.C25H31ClN2O4.3H2S/c1-16-18(3)34(15-21-9-8-14-32-27(21)31)28-23(16)25(20-10-12-22(30)13-11-20)24(17(2)33-28)26(19(4)35)36-29(5,6)7;1-17-19(3)33(16-15-32-14-8-9-23(32)35)28-24(17)26(21-10-12-22(30)13-11-21)25(18(2)31-28)27(20(4)34)36-29(5,6)7;1-14-16(3)32(13-19-12-27(19,29)30)25-21(14)23(18-8-10-20(28)11-9-18)22(15(2)31-25)24(17(4)33)34-26(5,6)7;1-14-16(3)28(12-13-31-7)23-19(14)21(17-8-10-18(26)11-9-17)20(15(2)27-23)22(24(29)30)32-25(4,5)6;;;/h8-14,26H,15H2,1-7H3;10-13,27H,8-9,14-16H2,1-7H3;8-11,19,24H,12-13H2,1-7H3;8-11,22H,12-13H2,1-7H3,(H,29,30);3*1H2/t26-;27-;19?,24-;22-;;;/m1110.../s1.

What are the key properties of (1S)-1-[4-(4-chlorophenyl)-1-[(2,2-difluorocyclopropyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-1-[(2-fluoro-3-pyridinyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2S)-2-[4-(4-chlorophenyl)-1-(2-methoxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;1-[2-[4-(4-chlorophenyl)-2,3,6-trimethyl-5-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl]pyrrolidin-2-one;sulfane?

(1S)-1-[4-(4-chlorophenyl)-1-[(2,2-difluorocyclopropyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-1-[(2-fluoro-3-pyridinyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2S)-2-[4-(4-chlorophenyl)-1-(2-methoxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;1-[2-[4-(4-chlorophenyl)-2,3,6-trimethyl-5-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl]pyrrolidin-2-one;sulfane has a molecular weight of 2068.36 g/mol, XLogP of 27.25, 26 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[4-(4-chlorophenyl)-1-[(2,2-difluorocyclopropyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-1-[(2-fluoro-3-pyridinyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2S)-2-[4-(4-chlorophenyl)-1-(2-methoxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;1-[2-[4-(4-chlorophenyl)-2,3,6-trimethyl-5-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl]pyrrolidin-2-one;sulfane is sourced from PubChem (CID 161464870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).