2-[(3R,4S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid;2-[(3S,4S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid;2-[(3R,4R)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid;2-[(3S,4R)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid
C104H96Cl8F12N12O16 — CID 159636137
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[(3R,4S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid;2-[(3S,4S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid;2-[(3R,4R)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid;2-[(3S,4R)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid
SMILESCc1cc(C(F)(F)F)nc2c1cc(C(=O)c1c(Cl)ccc(C(=O)N3CC[C@@H](CC(=O)O)[C@@H](C)C3)c1Cl)n2C.Cc1cc(C(F)(F)F)nc2c1cc(C(=O)c1c(Cl)ccc(C(=O)N3CC[C@@H](CC(=O)O)[C@H](C)C3)c1Cl)n2C.Cc1cc(C(F)(F)F)nc2c1cc(C(=O)c1c(Cl)ccc(C(=O)N3CC[C@H](CC(=O)O)[C@@H](C)C3)c1Cl)n2C.Cc1cc(C(F)(F)F)nc2c1cc(C(=O)c1c(Cl)ccc(C(=O)N3CC[C@H](CC(=O)O)[C@H](C)C3)c1Cl)n2C
InChIInChI=1S/4C26H24Cl2F3N3O4/c4*1-12-8-19(26(29,30)31)32-24-16(12)10-18(33(24)3)23(37)21-17(27)5-4-15(22(21)28)25(38)34-7-6-14(9-20(35)36)13(2)11-34/h4*4-5,8,10,13-14H,6-7,9,11H2,1-3H3,(H,35,36)/t2*13-,14+;2*13-,14-/m1010/s1
InChIKeyMPTOUYFYEYGMDQ-BQMCQWBFSA-N
MW2281.58 g/mol
LogP24.04
Rot. Bonds20
About 2-[(3R,4S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid;2-[(3S,4S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid;2-[(3R,4R)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid;2-[(3S,4R)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid
2-[(3R,4S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid;2-[(3S,4S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid;2-[(3R,4R)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid;2-[(3S,4R)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid (PubChem CID 159636137) has the molecular formula C104H96Cl8F12N12O16 and a molecular weight of 2281.58 g/mol. Its IUPAC name is 2-[(3R,4S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid;2-[(3S,4S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid;2-[(3R,4R)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid;2-[(3S,4R)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid.
Molecular Properties
| Compound Name | 2-[(3R,4S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid;2-[(3S,4S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid;2-[(3R,4R)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid;2-[(3S,4R)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid |
|---|---|
| PubChem CID | 159636137 |
| Molecular Formula | C104H96Cl8F12N12O16 |
| Molecular Weight | 2281.58 g/mol |
| Exact Mass | 2276.44 |
| IUPAC Name | 2-[(3R,4S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid;2-[(3S,4S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid;2-[(3R,4R)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid;2-[(3S,4R)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid |
| SMILES | Cc1cc(C(F)(F)F)nc2c1cc(C(=O)c1c(Cl)ccc(C(=O)N3CC[C@@H](CC(=O)O)[C@@H](C)C3)c1Cl)n2C.Cc1cc(C(F)(F)F)nc2c1cc(C(=O)c1c(Cl)ccc(C(=O)N3CC[C@@H](CC(=O)O)[C@H](C)C3)c1Cl)n2C.Cc1cc(C(F)(F)F)nc2c1cc(C(=O)c1c(Cl)ccc(C(=O)N3CC[C@H](CC(=O)O)[C@@H](C)C3)c1Cl)n2C.Cc1cc(C(F)(F)F)nc2c1cc(C(=O)c1c(Cl)ccc(C(=O)N3CC[C@H](CC(=O)O)[C@H](C)C3)c1Cl)n2C |
| InChI | InChI=1S/4C26H24Cl2F3N3O4/c4*1-12-8-19(26(29,30)31)32-24-16(12)10-18(33(24)3)23(37)21-17(27)5-4-15(22(21)28)25(38)34-7-6-14(9-20(35)36)13(2)11-34/h4*4-5,8,10,13-14H,6-7,9,11H2,1-3H3,(H,35,36)/t2*13-,14+;2*13-,14-/m1010/s1 |
| InChIKey | MPTOUYFYEYGMDQ-BQMCQWBFSA-N |
| XLogP | 24.04 |
| TPSA | 370.00 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 152 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2281.58 |
| LogP ≤ 5 | 24.04 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 20 |
Frequently Asked Questions
What is the IUPAC name of 2-[(3R,4S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid;2-[(3S,4S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid;2-[(3R,4R)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid;2-[(3S,4R)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid;2-[(3S,4S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid;2-[(3R,4R)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid;2-[(3S,4R)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid (CID 159636137) is 2-[(3R,4S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid;2-[(3S,4S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid;2-[(3R,4R)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid;2-[(3S,4R)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid;2-[(3S,4S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid;2-[(3R,4R)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid;2-[(3S,4R)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid;2-[(3S,4S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid;2-[(3R,4R)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid;2-[(3S,4R)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid is Cc1cc(C(F)(F)F)nc2c1cc(C(=O)c1c(Cl)ccc(C(=O)N3CC[C@@H](CC(=O)O)[C@@H](C)C3)c1Cl)n2C.Cc1cc(C(F)(F)F)nc2c1cc(C(=O)c1c(Cl)ccc(C(=O)N3CC[C@@H](CC(=O)O)[C@H](C)C3)c1Cl)n2C.Cc1cc(C(F)(F)F)nc2c1cc(C(=O)c1c(Cl)ccc(C(=O)N3CC[C@H](CC(=O)O)[C@@H](C)C3)c1Cl)n2C.Cc1cc(C(F)(F)F)nc2c1cc(C(=O)c1c(Cl)ccc(C(=O)N3CC[C@H](CC(=O)O)[C@H](C)C3)c1Cl)n2C.
What is the InChIKey of 2-[(3R,4S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid;2-[(3S,4S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid;2-[(3R,4R)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid;2-[(3S,4R)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid?
The InChIKey is MPTOUYFYEYGMDQ-BQMCQWBFSA-N. The full InChI is InChI=1S/4C26H24Cl2F3N3O4/c4*1-12-8-19(26(29,30)31)32-24-16(12)10-18(33(24)3)23(37)21-17(27)5-4-15(22(21)28)25(38)34-7-6-14(9-20(35)36)13(2)11-34/h4*4-5,8,10,13-14H,6-7,9,11H2,1-3H3,(H,35,36)/t2*13-,14+;2*13-,14-/m1010/s1.
What are the key properties of 2-[(3R,4S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid;2-[(3S,4S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid;2-[(3R,4R)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid;2-[(3S,4R)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid?
2-[(3R,4S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid;2-[(3S,4S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid;2-[(3R,4R)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid;2-[(3S,4R)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid has a molecular weight of 2281.58 g/mol, XLogP of 24.04, 20 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid;2-[(3S,4S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid;2-[(3R,4R)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid;2-[(3S,4R)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid is sourced from PubChem (CID 159636137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159636137 — identifiers, structure, computed properties (public domain)
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