methyl 6-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-N-(5-methoxycarbonyl-2-pyridinyl)anilino]pyridine-3-carboxylate

C29H23Cl2F3N4O5 — CID 87114442

About methyl 6-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-N-(5-methoxycarbonyl-2-pyridinyl)anilino]pyridine-3-carboxylate

methyl 6-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-N-(5-methoxycarbonyl-2-pyridinyl)anilino]pyridine-3-carboxylate (PubChem CID 87114442) has the molecular formula C29H23Cl2F3N4O5 and a molecular weight of 635.43 g/mol. Its IUPAC name is methyl 6-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-N-(5-methoxycarbonyl-2-pyridinyl)anilino]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-N-(5-methoxycarbonyl-2-pyridinyl)anilino]pyridine-3-carboxylate
• PubChem CID: 87114442
• Molecular Formula: C29H23Cl2F3N4O5
• Molecular Weight: 635.43 g/mol
• Exact Mass: 634.10
• IUPAC Name: methyl 6-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-N-(5-methoxycarbonyl-2-pyridinyl)anilino]pyridine-3-carboxylate
• SMILES: COC(=O)c1ccc(N(c2ccc(C(C)C(O)(c3ccnc(Cl)c3)C(F)(F)F)c(Cl)c2)c2ccc(C(=O)OC)cn2)nc1
• InChI: InChI=1S/C29H23Cl2F3N4O5/c1-16(28(41,29(32,33)34)19-10-11-35-23(31)12-19)21-7-6-20(13-22(21)30)38(24-8-4-17(14-36-24)26(39)42-2)25-9-5-18(15-37-25)27(40)43-3/h4-16,41H,1-3H3
• InChIKey: PUYOYJRICLJKEP-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 114.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.43
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-N-(5-methoxycarbonyl-2-pyridinyl)anilino]pyridine-3-carboxylate?

The IUPAC name of methyl 6-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-N-(5-methoxycarbonyl-2-pyridinyl)anilino]pyridine-3-carboxylate (CID 87114442) is methyl 6-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-N-(5-methoxycarbonyl-2-pyridinyl)anilino]pyridine-3-carboxylate.

What is the SMILES notation for methyl 6-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-N-(5-methoxycarbonyl-2-pyridinyl)anilino]pyridine-3-carboxylate?

The canonical SMILES for methyl 6-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-N-(5-methoxycarbonyl-2-pyridinyl)anilino]pyridine-3-carboxylate is COC(=O)c1ccc(N(c2ccc(C(C)C(O)(c3ccnc(Cl)c3)C(F)(F)F)c(Cl)c2)c2ccc(C(=O)OC)cn2)nc1.

What is the InChIKey of methyl 6-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-N-(5-methoxycarbonyl-2-pyridinyl)anilino]pyridine-3-carboxylate?

The InChIKey is PUYOYJRICLJKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Cl2F3N4O5/c1-16(28(41,29(32,33)34)19-10-11-35-23(31)12-19)21-7-6-20(13-22(21)30)38(24-8-4-17(14-36-24)26(39)42-2)25-9-5-18(15-37-25)27(40)43-3/h4-16,41H,1-3H3.

What are the key properties of methyl 6-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-N-(5-methoxycarbonyl-2-pyridinyl)anilino]pyridine-3-carboxylate?

methyl 6-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-N-(5-methoxycarbonyl-2-pyridinyl)anilino]pyridine-3-carboxylate has a molecular weight of 635.43 g/mol, XLogP of 6.78, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-N-(5-methoxycarbonyl-2-pyridinyl)anilino]pyridine-3-carboxylate is sourced from PubChem (CID 87114442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).