1-[(3R,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-[(3S,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-(2-methoxyethyl)piperidin-1-yl]methanone;[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]phenyl]-(4-methylpiperidin-1-yl)methanone

C104H100Cl8F12N12O11 — CID 159818741

About 1-[(3R,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-[(3S,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-(2-methoxyethyl)piperidin-1-yl]methanone;[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]phenyl]-(4-methylpiperidin-1-yl)methanone

1-[(3R,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-[(3S,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-(2-methoxyethyl)piperidin-1-yl]methanone;[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]phenyl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 159818741) has the molecular formula C104H100Cl8F12N12O11 and a molecular weight of 2205.62 g/mol. Its IUPAC name is 1-[(3R,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-[(3S,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-(2-methoxyethyl)piperidin-1-yl]methanone;[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]phenyl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

• Compound Name: 1-[(3R,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-[(3S,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-(2-methoxyethyl)piperidin-1-yl]methanone;[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]phenyl]-(4-methylpiperidin-1-yl)methanone
• PubChem CID: 159818741
• Molecular Formula: C104H100Cl8F12N12O11
• Molecular Weight: 2205.62 g/mol
• Exact Mass: 2200.50
• IUPAC Name: 1-[(3R,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-[(3S,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-(2-methoxyethyl)piperidin-1-yl]methanone;[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]phenyl]-(4-methylpiperidin-1-yl)methanone
• SMILES: 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)c2ccc(Cl)c(C(=O)c3cc4c(C)cc(C(F)(F)F)nc4n3C)c2Cl)C[C@H]1C.COCCC1CCN(C(=O)c2ccc(Cl)c(C(=O)c3cc4c(C)cc(C(F)(F)F)nc4n3C)c2Cl)CC1.Cc1cc(C(F)(F)F)nc2c1cc(C(=O)c1c(Cl)ccc(C(=O)N3CCC(C)CC3)c1Cl)n2C
• InChI: InChI=1S/2C27H26Cl2F3N3O3.C26H26Cl2F3N3O3.C24H22Cl2F3N3O2/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;1-14-12-20(26(29,30)31)32-24-17(14)13-19(33(24)2)23(35)21-18(27)5-4-16(22(21)28)25(36)34-9-6-15(7-10-34)8-11-37-3;1-12-6-8-32(9-7-12)23(34)14-4-5-16(25)19(20(14)26)21(33)17-11-15-13(2)10-18(24(27,28)29)30-22(15)31(17)3/h2*5-6,9,11,14,16H,7-8,10,12H2,1-4H3;4-5,12-13,15H,6-11H2,1-3H3;4-5,10-12H,6-9H2,1-3H3/t2*14-,16-;;/m10../s1
• InChIKey: NLYOLDGNWSCNNF-RNILCQKPSA-N
• XLogP: 25.67
• TPSA: 264.17 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2205.62
LogP ≤ 5	25.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,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-[(3S,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-(2-methoxyethyl)piperidin-1-yl]methanone;[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]phenyl]-(4-methylpiperidin-1-yl)methanone?

The IUPAC name of 1-[(3R,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-[(3S,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-(2-methoxyethyl)piperidin-1-yl]methanone;[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]phenyl]-(4-methylpiperidin-1-yl)methanone (CID 159818741) is 1-[(3R,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-[(3S,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-(2-methoxyethyl)piperidin-1-yl]methanone;[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]phenyl]-(4-methylpiperidin-1-yl)methanone.

What is the SMILES notation for 1-[(3R,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-[(3S,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-(2-methoxyethyl)piperidin-1-yl]methanone;[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]phenyl]-(4-methylpiperidin-1-yl)methanone?

The canonical SMILES for 1-[(3R,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-[(3S,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-(2-methoxyethyl)piperidin-1-yl]methanone;[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]phenyl]-(4-methylpiperidin-1-yl)methanone is 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)c2ccc(Cl)c(C(=O)c3cc4c(C)cc(C(F)(F)F)nc4n3C)c2Cl)C[C@H]1C.COCCC1CCN(C(=O)c2ccc(Cl)c(C(=O)c3cc4c(C)cc(C(F)(F)F)nc4n3C)c2Cl)CC1.Cc1cc(C(F)(F)F)nc2c1cc(C(=O)c1c(Cl)ccc(C(=O)N3CCC(C)CC3)c1Cl)n2C.

What is the InChIKey of 1-[(3R,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-[(3S,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-(2-methoxyethyl)piperidin-1-yl]methanone;[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]phenyl]-(4-methylpiperidin-1-yl)methanone?

The InChIKey is NLYOLDGNWSCNNF-RNILCQKPSA-N. The full InChI is InChI=1S/2C27H26Cl2F3N3O3.C26H26Cl2F3N3O3.C24H22Cl2F3N3O2/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;1-14-12-20(26(29,30)31)32-24-17(14)13-19(33(24)2)23(35)21-18(27)5-4-16(22(21)28)25(36)34-9-6-15(7-10-34)8-11-37-3;1-12-6-8-32(9-7-12)23(34)14-4-5-16(25)19(20(14)26)21(33)17-11-15-13(2)10-18(24(27,28)29)30-22(15)31(17)3/h2*5-6,9,11,14,16H,7-8,10,12H2,1-4H3;4-5,12-13,15H,6-11H2,1-3H3;4-5,10-12H,6-9H2,1-3H3/t2*14-,16-;;/m10../s1.

What are the key properties of 1-[(3R,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-[(3S,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-(2-methoxyethyl)piperidin-1-yl]methanone;[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]phenyl]-(4-methylpiperidin-1-yl)methanone?

1-[(3R,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-[(3S,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-(2-methoxyethyl)piperidin-1-yl]methanone;[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]phenyl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 2205.62 g/mol, XLogP of 25.67, 19 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,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-[(3S,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-(2-methoxyethyl)piperidin-1-yl]methanone;[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]phenyl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 159818741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).