methyl 2-[[4-[7-[(4-chloro-2-fluorophenyl)methoxy]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

C32H30ClFN6O4 — CID 155095929

About methyl 2-[[4-[7-[(4-chloro-2-fluorophenyl)methoxy]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

methyl 2-[[4-[7-[(4-chloro-2-fluorophenyl)methoxy]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 155095929) has the molecular formula C32H30ClFN6O4 and a molecular weight of 617.08 g/mol. Its IUPAC name is methyl 2-[[4-[7-[(4-chloro-2-fluorophenyl)methoxy]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[4-[7-[(4-chloro-2-fluorophenyl)methoxy]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
• PubChem CID: 155095929
• Molecular Formula: C32H30ClFN6O4
• Molecular Weight: 617.08 g/mol
• Exact Mass: 616.20
• IUPAC Name: methyl 2-[[4-[7-[(4-chloro-2-fluorophenyl)methoxy]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
• SMILES: COC(=O)c1ccc2nc(CN3CC=C(c4cc5cn[nH]c5c(OCc5ccc(Cl)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C32H30ClFN6O4/c1-42-32(41)20-3-5-26-28(13-20)40(16-24-8-11-43-24)29(36-26)17-39-9-6-19(7-10-39)27-12-22-15-35-38-30(22)31(37-27)44-18-21-2-4-23(33)14-25(21)34/h2-6,12-15,24H,7-11,16-18H2,1H3,(H,35,38)/t24-/m0/s1
• InChIKey: SAWAXCLRVYXRBL-DEOSSOPVSA-N
• XLogP: 5.54
• TPSA: 107.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.08
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[7-[(4-chloro-2-fluorophenyl)methoxy]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The IUPAC name of methyl 2-[[4-[7-[(4-chloro-2-fluorophenyl)methoxy]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (CID 155095929) is methyl 2-[[4-[7-[(4-chloro-2-fluorophenyl)methoxy]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 2-[[4-[7-[(4-chloro-2-fluorophenyl)methoxy]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The canonical SMILES for methyl 2-[[4-[7-[(4-chloro-2-fluorophenyl)methoxy]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(CN3CC=C(c4cc5cn[nH]c5c(OCc5ccc(Cl)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1.

What is the InChIKey of methyl 2-[[4-[7-[(4-chloro-2-fluorophenyl)methoxy]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The InChIKey is SAWAXCLRVYXRBL-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H30ClFN6O4/c1-42-32(41)20-3-5-26-28(13-20)40(16-24-8-11-43-24)29(36-26)17-39-9-6-19(7-10-39)27-12-22-15-35-38-30(22)31(37-27)44-18-21-2-4-23(33)14-25(21)34/h2-6,12-15,24H,7-11,16-18H2,1H3,(H,35,38)/t24-/m0/s1.

What are the key properties of methyl 2-[[4-[7-[(4-chloro-2-fluorophenyl)methoxy]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

methyl 2-[[4-[7-[(4-chloro-2-fluorophenyl)methoxy]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 617.08 g/mol, XLogP of 5.54, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[7-[(4-chloro-2-fluorophenyl)methoxy]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 155095929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).