[7-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-benzimidazol-4-yl]methanol

C29H27F4N7O — CID 137353276

About [7-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-benzimidazol-4-yl]methanol

[7-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-benzimidazol-4-yl]methanol (PubChem CID 137353276) has the molecular formula C29H27F4N7O and a molecular weight of 565.58 g/mol. Its IUPAC name is [7-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-benzimidazol-4-yl]methanol.

Molecular Properties

• Compound Name: [7-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-benzimidazol-4-yl]methanol
• PubChem CID: 137353276
• Molecular Formula: C29H27F4N7O
• Molecular Weight: 565.58 g/mol
• Exact Mass: 565.22
• IUPAC Name: [7-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-benzimidazol-4-yl]methanol
• SMILES: CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(CO)c3nc[nH]c13)CN(c1ncc(C(F)(F)F)cn1)CC2
• InChI: InChI=1S/C29H27F4N7O/c1-3-16-6-5-7-17(4-2)26(16)40-27(19-10-22(30)21(14-41)25-24(19)36-15-37-25)20-13-39(9-8-23(20)38-40)28-34-11-18(12-35-28)29(31,32)33/h5-7,10-12,15,41H,3-4,8-9,13-14H2,1-2H3,(H,36,37)
• InChIKey: OTTBQTDWSMYFHI-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 95.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.58
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [7-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-benzimidazol-4-yl]methanol?

The IUPAC name of [7-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-benzimidazol-4-yl]methanol (CID 137353276) is [7-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-benzimidazol-4-yl]methanol.

What is the SMILES notation for [7-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-benzimidazol-4-yl]methanol?

The canonical SMILES for [7-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-benzimidazol-4-yl]methanol is CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(CO)c3nc[nH]c13)CN(c1ncc(C(F)(F)F)cn1)CC2.

What is the InChIKey of [7-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-benzimidazol-4-yl]methanol?

The InChIKey is OTTBQTDWSMYFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F4N7O/c1-3-16-6-5-7-17(4-2)26(16)40-27(19-10-22(30)21(14-41)25-24(19)36-15-37-25)20-13-39(9-8-23(20)38-40)28-34-11-18(12-35-28)29(31,32)33/h5-7,10-12,15,41H,3-4,8-9,13-14H2,1-2H3,(H,36,37).

What are the key properties of [7-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-benzimidazol-4-yl]methanol?

[7-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-benzimidazol-4-yl]methanol has a molecular weight of 565.58 g/mol, XLogP of 5.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-benzimidazol-4-yl]methanol is sourced from PubChem (CID 137353276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).