2-[1-[4,6-dichloro-5-[6-(1,1-difluoroethyl)-1,4-dimethylindole-2-carbonyl]pyridine-3-carbonyl]piperidin-4-yl]acetic acid

C26H25Cl2F2N3O4 — CID 162613835

About 2-[1-[4,6-dichloro-5-[6-(1,1-difluoroethyl)-1,4-dimethylindole-2-carbonyl]pyridine-3-carbonyl]piperidin-4-yl]acetic acid

2-[1-[4,6-dichloro-5-[6-(1,1-difluoroethyl)-1,4-dimethylindole-2-carbonyl]pyridine-3-carbonyl]piperidin-4-yl]acetic acid (PubChem CID 162613835) has the molecular formula C26H25Cl2F2N3O4 and a molecular weight of 552.41 g/mol. Its IUPAC name is 2-[1-[4,6-dichloro-5-[6-(1,1-difluoroethyl)-1,4-dimethylindole-2-carbonyl]pyridine-3-carbonyl]piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[4,6-dichloro-5-[6-(1,1-difluoroethyl)-1,4-dimethylindole-2-carbonyl]pyridine-3-carbonyl]piperidin-4-yl]acetic acid
• PubChem CID: 162613835
• Molecular Formula: C26H25Cl2F2N3O4
• Molecular Weight: 552.41 g/mol
• Exact Mass: 551.12
• IUPAC Name: 2-[1-[4,6-dichloro-5-[6-(1,1-difluoroethyl)-1,4-dimethylindole-2-carbonyl]pyridine-3-carbonyl]piperidin-4-yl]acetic acid
• SMILES: Cc1cc(C(C)(F)F)cc2c1cc(C(=O)c1c(Cl)ncc(C(=O)N3CCC(CC(=O)O)CC3)c1Cl)n2C
• InChI: InChI=1S/C26H25Cl2F2N3O4/c1-13-8-15(26(2,29)30)10-18-16(13)11-19(32(18)3)23(36)21-22(27)17(12-31-24(21)28)25(37)33-6-4-14(5-7-33)9-20(34)35/h8,10-12,14H,4-7,9H2,1-3H3,(H,34,35)
• InChIKey: CHYCQRZRCQBAMM-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 92.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.41
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4,6-dichloro-5-[6-(1,1-difluoroethyl)-1,4-dimethylindole-2-carbonyl]pyridine-3-carbonyl]piperidin-4-yl]acetic acid?

The IUPAC name of 2-[1-[4,6-dichloro-5-[6-(1,1-difluoroethyl)-1,4-dimethylindole-2-carbonyl]pyridine-3-carbonyl]piperidin-4-yl]acetic acid (CID 162613835) is 2-[1-[4,6-dichloro-5-[6-(1,1-difluoroethyl)-1,4-dimethylindole-2-carbonyl]pyridine-3-carbonyl]piperidin-4-yl]acetic acid.

What is the SMILES notation for 2-[1-[4,6-dichloro-5-[6-(1,1-difluoroethyl)-1,4-dimethylindole-2-carbonyl]pyridine-3-carbonyl]piperidin-4-yl]acetic acid?

The canonical SMILES for 2-[1-[4,6-dichloro-5-[6-(1,1-difluoroethyl)-1,4-dimethylindole-2-carbonyl]pyridine-3-carbonyl]piperidin-4-yl]acetic acid is Cc1cc(C(C)(F)F)cc2c1cc(C(=O)c1c(Cl)ncc(C(=O)N3CCC(CC(=O)O)CC3)c1Cl)n2C.

What is the InChIKey of 2-[1-[4,6-dichloro-5-[6-(1,1-difluoroethyl)-1,4-dimethylindole-2-carbonyl]pyridine-3-carbonyl]piperidin-4-yl]acetic acid?

The InChIKey is CHYCQRZRCQBAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2F2N3O4/c1-13-8-15(26(2,29)30)10-18-16(13)11-19(32(18)3)23(36)21-22(27)17(12-31-24(21)28)25(37)33-6-4-14(5-7-33)9-20(34)35/h8,10-12,14H,4-7,9H2,1-3H3,(H,34,35).

What are the key properties of 2-[1-[4,6-dichloro-5-[6-(1,1-difluoroethyl)-1,4-dimethylindole-2-carbonyl]pyridine-3-carbonyl]piperidin-4-yl]acetic acid?

2-[1-[4,6-dichloro-5-[6-(1,1-difluoroethyl)-1,4-dimethylindole-2-carbonyl]pyridine-3-carbonyl]piperidin-4-yl]acetic acid has a molecular weight of 552.41 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4,6-dichloro-5-[6-(1,1-difluoroethyl)-1,4-dimethylindole-2-carbonyl]pyridine-3-carbonyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 162613835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).