methyl 2-[[4-[4-fluoro-3-[(1-methylindazol-6-yl)methoxy]phenyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate

C34H36FN5O4 — CID 163230886

About methyl 2-[[4-[4-fluoro-3-[(1-methylindazol-6-yl)methoxy]phenyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate

methyl 2-[[4-[4-fluoro-3-[(1-methylindazol-6-yl)methoxy]phenyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate (PubChem CID 163230886) has the molecular formula C34H36FN5O4 and a molecular weight of 597.69 g/mol. Its IUPAC name is methyl 2-[[4-[4-fluoro-3-[(1-methylindazol-6-yl)methoxy]phenyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[4-[4-fluoro-3-[(1-methylindazol-6-yl)methoxy]phenyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
• PubChem CID: 163230886
• Molecular Formula: C34H36FN5O4
• Molecular Weight: 597.69 g/mol
• Exact Mass: 597.28
• IUPAC Name: methyl 2-[[4-[4-fluoro-3-[(1-methylindazol-6-yl)methoxy]phenyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
• SMILES: COC(=O)c1ccc2nc(CN3CCC(c4ccc(F)c(OCc5ccc6cnn(C)c6c5)c4)CC3)n(CC3CCO3)c2c1
• InChI: InChI=1S/C34H36FN5O4/c1-38-30-15-22(3-4-26(30)18-36-38)21-44-32-17-24(5-7-28(32)35)23-9-12-39(13-10-23)20-33-37-29-8-6-25(34(41)42-2)16-31(29)40(33)19-27-11-14-43-27/h3-8,15-18,23,27H,9-14,19-21H2,1-2H3
• InChIKey: PNSPODKZNSNSMG-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 83.64 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.69
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[4-fluoro-3-[(1-methylindazol-6-yl)methoxy]phenyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?

The IUPAC name of methyl 2-[[4-[4-fluoro-3-[(1-methylindazol-6-yl)methoxy]phenyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate (CID 163230886) is methyl 2-[[4-[4-fluoro-3-[(1-methylindazol-6-yl)methoxy]phenyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 2-[[4-[4-fluoro-3-[(1-methylindazol-6-yl)methoxy]phenyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?

The canonical SMILES for methyl 2-[[4-[4-fluoro-3-[(1-methylindazol-6-yl)methoxy]phenyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(CN3CCC(c4ccc(F)c(OCc5ccc6cnn(C)c6c5)c4)CC3)n(CC3CCO3)c2c1.

What is the InChIKey of methyl 2-[[4-[4-fluoro-3-[(1-methylindazol-6-yl)methoxy]phenyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?

The InChIKey is PNSPODKZNSNSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FN5O4/c1-38-30-15-22(3-4-26(30)18-36-38)21-44-32-17-24(5-7-28(32)35)23-9-12-39(13-10-23)20-33-37-29-8-6-25(34(41)42-2)16-31(29)40(33)19-27-11-14-43-27/h3-8,15-18,23,27H,9-14,19-21H2,1-2H3.

What are the key properties of methyl 2-[[4-[4-fluoro-3-[(1-methylindazol-6-yl)methoxy]phenyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?

methyl 2-[[4-[4-fluoro-3-[(1-methylindazol-6-yl)methoxy]phenyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate has a molecular weight of 597.69 g/mol, XLogP of 5.60, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[4-fluoro-3-[(1-methylindazol-6-yl)methoxy]phenyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 163230886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).