methyl 1-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxypyrazin-2-yl)phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]piperidine-4-carboxylate

C31H28Cl2FN5O4 — CID 166066360

About methyl 1-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxypyrazin-2-yl)phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]piperidine-4-carboxylate

methyl 1-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxypyrazin-2-yl)phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]piperidine-4-carboxylate (PubChem CID 166066360) has the molecular formula C31H28Cl2FN5O4 and a molecular weight of 624.50 g/mol. Its IUPAC name is methyl 1-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxypyrazin-2-yl)phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxypyrazin-2-yl)phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]piperidine-4-carboxylate
• PubChem CID: 166066360
• Molecular Formula: C31H28Cl2FN5O4
• Molecular Weight: 624.50 g/mol
• Exact Mass: 623.15
• IUPAC Name: methyl 1-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxypyrazin-2-yl)phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]piperidine-4-carboxylate
• SMILES: COC(=O)C1CCN(Cc2ccnc(Nc3cccc(-c4cccc(-c5cnc(C=O)c(OC)n5)c4Cl)c3Cl)c2F)CC1
• InChI: InChI=1S/C31H28Cl2FN5O4/c1-42-30-25(17-40)36-15-24(38-30)22-7-3-5-20(26(22)32)21-6-4-8-23(27(21)33)37-29-28(34)19(9-12-35-29)16-39-13-10-18(11-14-39)31(41)43-2/h3-9,12,15,17-18H,10-11,13-14,16H2,1-2H3,(H,35,37)
• InChIKey: DQYNSPJDLASSJZ-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 106.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.50
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxypyrazin-2-yl)phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]piperidine-4-carboxylate?

The IUPAC name of methyl 1-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxypyrazin-2-yl)phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]piperidine-4-carboxylate (CID 166066360) is methyl 1-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxypyrazin-2-yl)phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]piperidine-4-carboxylate.

What is the SMILES notation for methyl 1-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxypyrazin-2-yl)phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]piperidine-4-carboxylate?

The canonical SMILES for methyl 1-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxypyrazin-2-yl)phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]piperidine-4-carboxylate is COC(=O)C1CCN(Cc2ccnc(Nc3cccc(-c4cccc(-c5cnc(C=O)c(OC)n5)c4Cl)c3Cl)c2F)CC1.

What is the InChIKey of methyl 1-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxypyrazin-2-yl)phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]piperidine-4-carboxylate?

The InChIKey is DQYNSPJDLASSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28Cl2FN5O4/c1-42-30-25(17-40)36-15-24(38-30)22-7-3-5-20(26(22)32)21-6-4-8-23(27(21)33)37-29-28(34)19(9-12-35-29)16-39-13-10-18(11-14-39)31(41)43-2/h3-9,12,15,17-18H,10-11,13-14,16H2,1-2H3,(H,35,37).

What are the key properties of methyl 1-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxypyrazin-2-yl)phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]piperidine-4-carboxylate?

methyl 1-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxypyrazin-2-yl)phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]piperidine-4-carboxylate has a molecular weight of 624.50 g/mol, XLogP of 6.60, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxypyrazin-2-yl)phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 166066360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).