tert-butyl 2-[[4-[6-[[1-(2,2-difluoroethyl)pyrazolo[5,4-b]pyridin-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate

C36H41F2N7O4 — CID 175576593

About tert-butyl 2-[[4-[6-[[1-(2,2-difluoroethyl)pyrazolo[5,4-b]pyridin-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate

tert-butyl 2-[[4-[6-[[1-(2,2-difluoroethyl)pyrazolo[5,4-b]pyridin-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate (PubChem CID 175576593) has the molecular formula C36H41F2N7O4 and a molecular weight of 673.77 g/mol. Its IUPAC name is tert-butyl 2-[[4-[6-[[1-(2,2-difluoroethyl)pyrazolo[5,4-b]pyridin-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[4-[6-[[1-(2,2-difluoroethyl)pyrazolo[5,4-b]pyridin-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
• PubChem CID: 175576593
• Molecular Formula: C36H41F2N7O4
• Molecular Weight: 673.77 g/mol
• Exact Mass: 673.32
• IUPAC Name: tert-butyl 2-[[4-[6-[[1-(2,2-difluoroethyl)pyrazolo[5,4-b]pyridin-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
• SMILES: CC(C)(C)OC(=O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc6cnn(CC(F)F)c6n5)n4)CC3)n(CC3CCO3)c2c1
• InChI: InChI=1S/C36H41F2N7O4/c1-36(2,3)49-35(46)24-8-10-29-30(17-24)44(19-27-13-16-47-27)32(41-29)21-43-14-11-23(12-15-43)28-5-4-6-33(42-28)48-22-26-9-7-25-18-39-45(20-31(37)38)34(25)40-26/h4-10,17-18,23,27,31H,11-16,19-22H2,1-3H3
• InChIKey: FOQLHAQZHFUVSW-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 109.42 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	673.77
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[6-[[1-(2,2-difluoroethyl)pyrazolo[5,4-b]pyridin-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?

The IUPAC name of tert-butyl 2-[[4-[6-[[1-(2,2-difluoroethyl)pyrazolo[5,4-b]pyridin-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate (CID 175576593) is tert-butyl 2-[[4-[6-[[1-(2,2-difluoroethyl)pyrazolo[5,4-b]pyridin-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate.

What is the SMILES notation for tert-butyl 2-[[4-[6-[[1-(2,2-difluoroethyl)pyrazolo[5,4-b]pyridin-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?

The canonical SMILES for tert-butyl 2-[[4-[6-[[1-(2,2-difluoroethyl)pyrazolo[5,4-b]pyridin-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate is CC(C)(C)OC(=O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc6cnn(CC(F)F)c6n5)n4)CC3)n(CC3CCO3)c2c1.

What is the InChIKey of tert-butyl 2-[[4-[6-[[1-(2,2-difluoroethyl)pyrazolo[5,4-b]pyridin-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?

The InChIKey is FOQLHAQZHFUVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41F2N7O4/c1-36(2,3)49-35(46)24-8-10-29-30(17-24)44(19-27-13-16-47-27)32(41-29)21-43-14-11-23(12-15-43)28-5-4-6-33(42-28)48-22-26-9-7-25-18-39-45(20-31(37)38)34(25)40-26/h4-10,17-18,23,27,31H,11-16,19-22H2,1-3H3.

What are the key properties of tert-butyl 2-[[4-[6-[[1-(2,2-difluoroethyl)pyrazolo[5,4-b]pyridin-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?

tert-butyl 2-[[4-[6-[[1-(2,2-difluoroethyl)pyrazolo[5,4-b]pyridin-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate has a molecular weight of 673.77 g/mol, XLogP of 6.14, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[4-[6-[[1-(2,2-difluoroethyl)pyrazolo[5,4-b]pyridin-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 175576593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).