methyl 2-[4-[(3S,4R)-4-amino-3-hydroxypiperidin-1-yl]-5-(3,5-difluorophenyl)-2-(2-methylpyrazol-3-yl)-3-pyridinyl]-1H-benzimidazole-4-carboxylate

C29H27F2N7O3 — CID 142411520

About methyl 2-[4-[(3S,4R)-4-amino-3-hydroxypiperidin-1-yl]-5-(3,5-difluorophenyl)-2-(2-methylpyrazol-3-yl)-3-pyridinyl]-1H-benzimidazole-4-carboxylate

methyl 2-[4-[(3S,4R)-4-amino-3-hydroxypiperidin-1-yl]-5-(3,5-difluorophenyl)-2-(2-methylpyrazol-3-yl)-3-pyridinyl]-1H-benzimidazole-4-carboxylate (PubChem CID 142411520) has the molecular formula C29H27F2N7O3 and a molecular weight of 559.58 g/mol. Its IUPAC name is methyl 2-[4-[(3S,4R)-4-amino-3-hydroxypiperidin-1-yl]-5-(3,5-difluorophenyl)-2-(2-methylpyrazol-3-yl)-3-pyridinyl]-1H-benzimidazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[4-[(3S,4R)-4-amino-3-hydroxypiperidin-1-yl]-5-(3,5-difluorophenyl)-2-(2-methylpyrazol-3-yl)-3-pyridinyl]-1H-benzimidazole-4-carboxylate
• PubChem CID: 142411520
• Molecular Formula: C29H27F2N7O3
• Molecular Weight: 559.58 g/mol
• Exact Mass: 559.21
• IUPAC Name: methyl 2-[4-[(3S,4R)-4-amino-3-hydroxypiperidin-1-yl]-5-(3,5-difluorophenyl)-2-(2-methylpyrazol-3-yl)-3-pyridinyl]-1H-benzimidazole-4-carboxylate
• SMILES: COC(=O)c1cccc2[nH]c(-c3c(-c4ccnn4C)ncc(-c4cc(F)cc(F)c4)c3N3CC[C@@H](N)[C@@H](O)C3)nc12
• InChI: InChI=1S/C29H27F2N7O3/c1-37-22(6-8-34-37)26-24(28-35-21-5-3-4-18(25(21)36-28)29(40)41-2)27(38-9-7-20(32)23(39)14-38)19(13-33-26)15-10-16(30)12-17(31)11-15/h3-6,8,10-13,20,23,39H,7,9,14,32H2,1-2H3,(H,35,36)/t20-,23+/m1/s1
• InChIKey: JLXCFTGEFZJUDJ-OFNKIYASSA-N
• XLogP: 3.66
• TPSA: 135.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.58
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(3S,4R)-4-amino-3-hydroxypiperidin-1-yl]-5-(3,5-difluorophenyl)-2-(2-methylpyrazol-3-yl)-3-pyridinyl]-1H-benzimidazole-4-carboxylate?

The IUPAC name of methyl 2-[4-[(3S,4R)-4-amino-3-hydroxypiperidin-1-yl]-5-(3,5-difluorophenyl)-2-(2-methylpyrazol-3-yl)-3-pyridinyl]-1H-benzimidazole-4-carboxylate (CID 142411520) is methyl 2-[4-[(3S,4R)-4-amino-3-hydroxypiperidin-1-yl]-5-(3,5-difluorophenyl)-2-(2-methylpyrazol-3-yl)-3-pyridinyl]-1H-benzimidazole-4-carboxylate.

What is the SMILES notation for methyl 2-[4-[(3S,4R)-4-amino-3-hydroxypiperidin-1-yl]-5-(3,5-difluorophenyl)-2-(2-methylpyrazol-3-yl)-3-pyridinyl]-1H-benzimidazole-4-carboxylate?

The canonical SMILES for methyl 2-[4-[(3S,4R)-4-amino-3-hydroxypiperidin-1-yl]-5-(3,5-difluorophenyl)-2-(2-methylpyrazol-3-yl)-3-pyridinyl]-1H-benzimidazole-4-carboxylate is COC(=O)c1cccc2[nH]c(-c3c(-c4ccnn4C)ncc(-c4cc(F)cc(F)c4)c3N3CC[C@@H](N)[C@@H](O)C3)nc12.

What is the InChIKey of methyl 2-[4-[(3S,4R)-4-amino-3-hydroxypiperidin-1-yl]-5-(3,5-difluorophenyl)-2-(2-methylpyrazol-3-yl)-3-pyridinyl]-1H-benzimidazole-4-carboxylate?

The InChIKey is JLXCFTGEFZJUDJ-OFNKIYASSA-N. The full InChI is InChI=1S/C29H27F2N7O3/c1-37-22(6-8-34-37)26-24(28-35-21-5-3-4-18(25(21)36-28)29(40)41-2)27(38-9-7-20(32)23(39)14-38)19(13-33-26)15-10-16(30)12-17(31)11-15/h3-6,8,10-13,20,23,39H,7,9,14,32H2,1-2H3,(H,35,36)/t20-,23+/m1/s1.

What are the key properties of methyl 2-[4-[(3S,4R)-4-amino-3-hydroxypiperidin-1-yl]-5-(3,5-difluorophenyl)-2-(2-methylpyrazol-3-yl)-3-pyridinyl]-1H-benzimidazole-4-carboxylate?

methyl 2-[4-[(3S,4R)-4-amino-3-hydroxypiperidin-1-yl]-5-(3,5-difluorophenyl)-2-(2-methylpyrazol-3-yl)-3-pyridinyl]-1H-benzimidazole-4-carboxylate has a molecular weight of 559.58 g/mol, XLogP of 3.66, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[(3S,4R)-4-amino-3-hydroxypiperidin-1-yl]-5-(3,5-difluorophenyl)-2-(2-methylpyrazol-3-yl)-3-pyridinyl]-1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 142411520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).