Methyl 4-[3-[[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]carbamoyl]-2,6-difluorophenyl]-3,5-difluorobenzoate

C₂₆H₂₄F₄N₄O₃ — CID 169262368

About Methyl 4-[3-[[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]carbamoyl]-2,6-difluorophenyl]-3,5-difluorobenzoate

Methyl 4-[3-[[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]carbamoyl]-2,6-difluorophenyl]-3,5-difluorobenzoate (PubChem CID 169262368) has the molecular formula C₂₆H₂₄F₄N₄O₃ and a molecular weight of 516.50 g/mol. Its IUPAC name is methyl 4-[3-[[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]carbamoyl]-2,6-difluorophenyl]-3,5-difluorobenzoate.

Molecular Properties

• Compound Name: Methyl 4-[3-[[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]carbamoyl]-2,6-difluorophenyl]-3,5-difluorobenzoate
• PubChem CID: 169262368
• Molecular Formula: C₂₆H₂₄F₄N₄O₃
• Molecular Weight: 516.50 g/mol
• Exact Mass: 516.18
• IUPAC Name: methyl 4-[3-[[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]carbamoyl]-2,6-difluorophenyl]-3,5-difluorobenzoate
• SMILES: COC(=O)c1cc(F)c(-c2c(F)ccc(C(=O)Nc3cnccc3N3C[C@H](C)C[C@H](N)C3)c2F)c(F)c1
• InChI: InChI=1S/C26H24F4N4O3/c1-13-7-15(31)12-34(11-13)21-5-6-32-10-20(21)33-25(35)16-3-4-17(27)23(24(16)30)22-18(28)8-14(9-19(22)29)26(36)37-2/h3-6,8-10,13,15H,7,11-12,31H2,1-2H3,(H,33,35)/t13-,15+/m1/s1
• InChIKey: OEBCBVMHGQIXFL-HIFRSBDPSA-N
• XLogP: 4.52
• TPSA: 97.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.50
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of Methyl 4-[3-[[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]carbamoyl]-2,6-difluorophenyl]-3,5-difluorobenzoate?

The IUPAC name of Methyl 4-[3-[[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]carbamoyl]-2,6-difluorophenyl]-3,5-difluorobenzoate (CID 169262368) is methyl 4-[3-[[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]carbamoyl]-2,6-difluorophenyl]-3,5-difluorobenzoate.

What is the SMILES notation for Methyl 4-[3-[[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]carbamoyl]-2,6-difluorophenyl]-3,5-difluorobenzoate?

The canonical SMILES for Methyl 4-[3-[[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]carbamoyl]-2,6-difluorophenyl]-3,5-difluorobenzoate is COC(=O)c1cc(F)c(-c2c(F)ccc(C(=O)Nc3cnccc3N3C[C@H](C)C[C@H](N)C3)c2F)c(F)c1.

What is the InChIKey of Methyl 4-[3-[[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]carbamoyl]-2,6-difluorophenyl]-3,5-difluorobenzoate?

The InChIKey is OEBCBVMHGQIXFL-HIFRSBDPSA-N. The full InChI is InChI=1S/C26H24F4N4O3/c1-13-7-15(31)12-34(11-13)21-5-6-32-10-20(21)33-25(35)16-3-4-17(27)23(24(16)30)22-18(28)8-14(9-19(22)29)26(36)37-2/h3-6,8-10,13,15H,7,11-12,31H2,1-2H3,(H,33,35)/t13-,15+/m1/s1.

What are the key properties of Methyl 4-[3-[[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]carbamoyl]-2,6-difluorophenyl]-3,5-difluorobenzoate?

Methyl 4-[3-[[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]carbamoyl]-2,6-difluorophenyl]-3,5-difluorobenzoate has a molecular weight of 516.50 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 4-[3-[[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]carbamoyl]-2,6-difluorophenyl]-3,5-difluorobenzoate is sourced from PubChem (CID 169262368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 169262368 — identifiers, structure, computed properties (public domain)

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