methyl 2-[4-[(3S,4R)-4-amino-3-hydroxypiperidin-1-yl]-5-(3,5-difluorophenyl)-2-morpholin-4-yl-3-pyridinyl]-6-fluoro-1H-benzimidazole-4-carboxylate

C29H29F3N6O4 — CID 142411518

About methyl 2-[4-[(3S,4R)-4-amino-3-hydroxypiperidin-1-yl]-5-(3,5-difluorophenyl)-2-morpholin-4-yl-3-pyridinyl]-6-fluoro-1H-benzimidazole-4-carboxylate

methyl 2-[4-[(3S,4R)-4-amino-3-hydroxypiperidin-1-yl]-5-(3,5-difluorophenyl)-2-morpholin-4-yl-3-pyridinyl]-6-fluoro-1H-benzimidazole-4-carboxylate (PubChem CID 142411518) has the molecular formula C29H29F3N6O4 and a molecular weight of 582.58 g/mol. Its IUPAC name is methyl 2-[4-[(3S,4R)-4-amino-3-hydroxypiperidin-1-yl]-5-(3,5-difluorophenyl)-2-morpholin-4-yl-3-pyridinyl]-6-fluoro-1H-benzimidazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[4-[(3S,4R)-4-amino-3-hydroxypiperidin-1-yl]-5-(3,5-difluorophenyl)-2-morpholin-4-yl-3-pyridinyl]-6-fluoro-1H-benzimidazole-4-carboxylate
• PubChem CID: 142411518
• Molecular Formula: C29H29F3N6O4
• Molecular Weight: 582.58 g/mol
• Exact Mass: 582.22
• IUPAC Name: methyl 2-[4-[(3S,4R)-4-amino-3-hydroxypiperidin-1-yl]-5-(3,5-difluorophenyl)-2-morpholin-4-yl-3-pyridinyl]-6-fluoro-1H-benzimidazole-4-carboxylate
• SMILES: COC(=O)c1cc(F)cc2[nH]c(-c3c(N4CCOCC4)ncc(-c4cc(F)cc(F)c4)c3N3CC[C@@H](N)[C@@H](O)C3)nc12
• InChI: InChI=1S/C29H29F3N6O4/c1-41-29(40)19-11-18(32)12-22-25(19)36-27(35-22)24-26(38-3-2-21(33)23(39)14-38)20(15-8-16(30)10-17(31)9-15)13-34-28(24)37-4-6-42-7-5-37/h8-13,21,23,39H,2-7,14,33H2,1H3,(H,35,36)/t21-,23+/m1/s1
• InChIKey: DOZHDPSCRJDJOT-GGAORHGYSA-N
• XLogP: 3.23
• TPSA: 129.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.58
LogP ≤ 5	3.23
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-morpholin-4-yl-3-pyridinyl]-6-fluoro-1H-benzimidazole-4-carboxylate?

The IUPAC name of methyl 2-[4-[(3S,4R)-4-amino-3-hydroxypiperidin-1-yl]-5-(3,5-difluorophenyl)-2-morpholin-4-yl-3-pyridinyl]-6-fluoro-1H-benzimidazole-4-carboxylate (CID 142411518) is methyl 2-[4-[(3S,4R)-4-amino-3-hydroxypiperidin-1-yl]-5-(3,5-difluorophenyl)-2-morpholin-4-yl-3-pyridinyl]-6-fluoro-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-morpholin-4-yl-3-pyridinyl]-6-fluoro-1H-benzimidazole-4-carboxylate?

The canonical SMILES for methyl 2-[4-[(3S,4R)-4-amino-3-hydroxypiperidin-1-yl]-5-(3,5-difluorophenyl)-2-morpholin-4-yl-3-pyridinyl]-6-fluoro-1H-benzimidazole-4-carboxylate is COC(=O)c1cc(F)cc2[nH]c(-c3c(N4CCOCC4)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-morpholin-4-yl-3-pyridinyl]-6-fluoro-1H-benzimidazole-4-carboxylate?

The InChIKey is DOZHDPSCRJDJOT-GGAORHGYSA-N. The full InChI is InChI=1S/C29H29F3N6O4/c1-41-29(40)19-11-18(32)12-22-25(19)36-27(35-22)24-26(38-3-2-21(33)23(39)14-38)20(15-8-16(30)10-17(31)9-15)13-34-28(24)37-4-6-42-7-5-37/h8-13,21,23,39H,2-7,14,33H2,1H3,(H,35,36)/t21-,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-morpholin-4-yl-3-pyridinyl]-6-fluoro-1H-benzimidazole-4-carboxylate?

methyl 2-[4-[(3S,4R)-4-amino-3-hydroxypiperidin-1-yl]-5-(3,5-difluorophenyl)-2-morpholin-4-yl-3-pyridinyl]-6-fluoro-1H-benzimidazole-4-carboxylate has a molecular weight of 582.58 g/mol, XLogP of 3.23, 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-morpholin-4-yl-3-pyridinyl]-6-fluoro-1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 142411518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).