1-[(3S,4S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]propan-2-one;1-[(3R,4R)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]propan-2-one;[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]phenyl]-[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-1-yl]methanone;1-[(3R,4S)-1-[4,6-dichloro-5-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]pyridine-3-carbonyl]-3-methylpiperidin-4-yl]propan-2-one

C105H101Cl8F12N13O12S — CID 162147716

About 1-[(3S,4S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]propan-2-one;1-[(3R,4R)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]propan-2-one;[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]phenyl]-[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-1-yl]methanone;1-[(3R,4S)-1-[4,6-dichloro-5-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]pyridine-3-carbonyl]-3-methylpiperidin-4-yl]propan-2-one

1-[(3S,4S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]propan-2-one;1-[(3R,4R)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]propan-2-one;[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]phenyl]-[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-1-yl]methanone;1-[(3R,4S)-1-[4,6-dichloro-5-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]pyridine-3-carbonyl]-3-methylpiperidin-4-yl]propan-2-one (PubChem CID 162147716) has the molecular formula C105H101Cl8F12N13O12S and a molecular weight of 2280.71 g/mol. Its IUPAC name is 1-[(3S,4S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]propan-2-one;1-[(3R,4R)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]propan-2-one;[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]phenyl]-[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-1-yl]methanone;1-[(3R,4S)-1-[4,6-dichloro-5-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]pyridine-3-carbonyl]-3-methylpiperidin-4-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-[(3S,4S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]propan-2-one;1-[(3R,4R)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]propan-2-one;[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]phenyl]-[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-1-yl]methanone;1-[(3R,4S)-1-[4,6-dichloro-5-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]pyridine-3-carbonyl]-3-methylpiperidin-4-yl]propan-2-one
• PubChem CID: 162147716
• Molecular Formula: C105H101Cl8F12N13O12S
• Molecular Weight: 2280.71 g/mol
• Exact Mass: 2275.47
• IUPAC Name: 1-[(3S,4S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]propan-2-one;1-[(3R,4R)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]propan-2-one;[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]phenyl]-[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-1-yl]methanone;1-[(3R,4S)-1-[4,6-dichloro-5-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]pyridine-3-carbonyl]-3-methylpiperidin-4-yl]propan-2-one
• SMILES: C=S(C)(=O)C1CCN(C(=O)c2ccc(Cl)c(C(=O)c3cc4c(C)cc(C(F)(F)F)nc4n3C)c2Cl)CC1.CC(=O)C[C@@H]1CCN(C(=O)c2ccc(Cl)c(C(=O)c3cc4c(C)cc(C(F)(F)F)nc4n3C)c2Cl)C[C@H]1C.CC(=O)C[C@@H]1CCN(C(=O)c2cnc(Cl)c(C(=O)c3cc4c(C)cc(C(F)(F)F)nc4n3C)c2Cl)C[C@@H]1C.CC(=O)C[C@H]1CCN(C(=O)c2ccc(Cl)c(C(=O)c3cc4c(C)cc(C(F)(F)F)nc4n3C)c2Cl)C[C@@H]1C
• InChI: InChI=1S/2C27H26Cl2F3N3O3.C26H25Cl2F3N4O3.C25H24Cl2F3N3O3S/c2*1-13-9-21(27(30,31)32)33-25-18(13)11-20(34(25)4)24(37)22-19(28)6-5-17(23(22)29)26(38)35-8-7-16(10-15(3)36)14(2)12-35;1-12-7-19(26(29,30)31)33-24-16(12)9-18(34(24)4)22(37)20-21(27)17(10-32-23(20)28)25(38)35-6-5-15(8-14(3)36)13(2)11-35;1-13-11-19(25(28,29)30)31-23-16(13)12-18(32(23)2)22(34)20-17(26)6-5-15(21(20)27)24(35)33-9-7-14(8-10-33)37(3,4)36/h2*5-6,9,11,14,16H,7-8,10,12H2,1-4H3;7,9-10,13,15H,5-6,8,11H2,1-4H3;5-6,11-12,14H,3,7-10H2,1-2,4H3/t2*14-,16+;13-,15-;/m100./s1
• InChIKey: ZKUBRQUKNUPHJU-XEFWHSPJSA-N
• XLogP: 24.33
• TPSA: 301.97 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 19
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2280.71
LogP ≤ 5	24.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]propan-2-one;1-[(3R,4R)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]propan-2-one;[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]phenyl]-[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-1-yl]methanone;1-[(3R,4S)-1-[4,6-dichloro-5-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]pyridine-3-carbonyl]-3-methylpiperidin-4-yl]propan-2-one?

The IUPAC name of 1-[(3S,4S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]propan-2-one;1-[(3R,4R)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]propan-2-one;[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]phenyl]-[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-1-yl]methanone;1-[(3R,4S)-1-[4,6-dichloro-5-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]pyridine-3-carbonyl]-3-methylpiperidin-4-yl]propan-2-one (CID 162147716) is 1-[(3S,4S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]propan-2-one;1-[(3R,4R)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]propan-2-one;[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]phenyl]-[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-1-yl]methanone;1-[(3R,4S)-1-[4,6-dichloro-5-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]pyridine-3-carbonyl]-3-methylpiperidin-4-yl]propan-2-one.

What is the SMILES notation for 1-[(3S,4S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]propan-2-one;1-[(3R,4R)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]propan-2-one;[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]phenyl]-[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-1-yl]methanone;1-[(3R,4S)-1-[4,6-dichloro-5-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]pyridine-3-carbonyl]-3-methylpiperidin-4-yl]propan-2-one?

The canonical SMILES for 1-[(3S,4S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]propan-2-one;1-[(3R,4R)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]propan-2-one;[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]phenyl]-[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-1-yl]methanone;1-[(3R,4S)-1-[4,6-dichloro-5-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]pyridine-3-carbonyl]-3-methylpiperidin-4-yl]propan-2-one is C=S(C)(=O)C1CCN(C(=O)c2ccc(Cl)c(C(=O)c3cc4c(C)cc(C(F)(F)F)nc4n3C)c2Cl)CC1.CC(=O)C[C@@H]1CCN(C(=O)c2ccc(Cl)c(C(=O)c3cc4c(C)cc(C(F)(F)F)nc4n3C)c2Cl)C[C@H]1C.CC(=O)C[C@@H]1CCN(C(=O)c2cnc(Cl)c(C(=O)c3cc4c(C)cc(C(F)(F)F)nc4n3C)c2Cl)C[C@@H]1C.CC(=O)C[C@H]1CCN(C(=O)c2ccc(Cl)c(C(=O)c3cc4c(C)cc(C(F)(F)F)nc4n3C)c2Cl)C[C@@H]1C.

What is the InChIKey of 1-[(3S,4S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]propan-2-one;1-[(3R,4R)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]propan-2-one;[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]phenyl]-[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-1-yl]methanone;1-[(3R,4S)-1-[4,6-dichloro-5-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]pyridine-3-carbonyl]-3-methylpiperidin-4-yl]propan-2-one?

The InChIKey is ZKUBRQUKNUPHJU-XEFWHSPJSA-N. The full InChI is InChI=1S/2C27H26Cl2F3N3O3.C26H25Cl2F3N4O3.C25H24Cl2F3N3O3S/c2*1-13-9-21(27(30,31)32)33-25-18(13)11-20(34(25)4)24(37)22-19(28)6-5-17(23(22)29)26(38)35-8-7-16(10-15(3)36)14(2)12-35;1-12-7-19(26(29,30)31)33-24-16(12)9-18(34(24)4)22(37)20-21(27)17(10-32-23(20)28)25(38)35-6-5-15(8-14(3)36)13(2)11-35;1-13-11-19(25(28,29)30)31-23-16(13)12-18(32(23)2)22(34)20-17(26)6-5-15(21(20)27)24(35)33-9-7-14(8-10-33)37(3,4)36/h2*5-6,9,11,14,16H,7-8,10,12H2,1-4H3;7,9-10,13,15H,5-6,8,11H2,1-4H3;5-6,11-12,14H,3,7-10H2,1-2,4H3/t2*14-,16+;13-,15-;/m100./s1.

What are the key properties of 1-[(3S,4S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]propan-2-one;1-[(3R,4R)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]propan-2-one;[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]phenyl]-[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-1-yl]methanone;1-[(3R,4S)-1-[4,6-dichloro-5-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]pyridine-3-carbonyl]-3-methylpiperidin-4-yl]propan-2-one?

1-[(3S,4S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]propan-2-one;1-[(3R,4R)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]propan-2-one;[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]phenyl]-[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-1-yl]methanone;1-[(3R,4S)-1-[4,6-dichloro-5-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]pyridine-3-carbonyl]-3-methylpiperidin-4-yl]propan-2-one has a molecular weight of 2280.71 g/mol, XLogP of 24.33, 19 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]propan-2-one;1-[(3R,4R)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]propan-2-one;[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]phenyl]-[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-1-yl]methanone;1-[(3R,4S)-1-[4,6-dichloro-5-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]pyridine-3-carbonyl]-3-methylpiperidin-4-yl]propan-2-one is sourced from PubChem (CID 162147716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).