2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide

C37H36ClFN8O3 — CID 168678432

About 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide (PubChem CID 168678432) has the molecular formula C37H36ClFN8O3 and a molecular weight of 695.20 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide
• PubChem CID: 168678432
• Molecular Formula: C37H36ClFN8O3
• Molecular Weight: 695.20 g/mol
• Exact Mass: 694.26
• IUPAC Name: 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide
• SMILES: Cc1[nH]nc2ncc(NC(=O)c3ccc4c(c3)nc(CN3CCC(c5cccc(OCc6ccc(Cl)cc6F)n5)CC3)n4C[C@@H]3CCO3)cc12
• InChI: InChI=1S/C37H36ClFN8O3/c1-22-29-17-27(18-40-36(29)45-44-22)41-37(48)24-6-8-33-32(15-24)42-34(47(33)19-28-11-14-49-28)20-46-12-9-23(10-13-46)31-3-2-4-35(43-31)50-21-25-5-7-26(38)16-30(25)39/h2-8,15-18,23,28H,9-14,19-21H2,1H3,(H,41,48)(H,40,44,45)/t28-/m0/s1
• InChIKey: BOELFZMKDWOBRK-NDEPHWFRSA-N
• XLogP: 6.80
• TPSA: 123.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.20
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide?

The IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide (CID 168678432) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide.

What is the SMILES notation for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide?

The canonical SMILES for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide is Cc1[nH]nc2ncc(NC(=O)c3ccc4c(c3)nc(CN3CCC(c5cccc(OCc6ccc(Cl)cc6F)n5)CC3)n4C[C@@H]3CCO3)cc12.

What is the InChIKey of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide?

The InChIKey is BOELFZMKDWOBRK-NDEPHWFRSA-N. The full InChI is InChI=1S/C37H36ClFN8O3/c1-22-29-17-27(18-40-36(29)45-44-22)41-37(48)24-6-8-33-32(15-24)42-34(47(33)19-28-11-14-49-28)20-46-12-9-23(10-13-46)31-3-2-4-35(43-31)50-21-25-5-7-26(38)16-30(25)39/h2-8,15-18,23,28H,9-14,19-21H2,1H3,(H,41,48)(H,40,44,45)/t28-/m0/s1.

What are the key properties of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide?

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide has a molecular weight of 695.20 g/mol, XLogP of 6.80, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 168678432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).