2-ethyl-6-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-4-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrazolo[4,3-d]pyrimidin-5-one

C27H29F4N5O — CID 142620062

About 2-ethyl-6-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-4-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrazolo[4,3-d]pyrimidin-5-one

2-ethyl-6-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-4-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrazolo[4,3-d]pyrimidin-5-one (PubChem CID 142620062) has the molecular formula C27H29F4N5O and a molecular weight of 515.56 g/mol. Its IUPAC name is 2-ethyl-6-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-4-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrazolo[4,3-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 2-ethyl-6-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-4-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrazolo[4,3-d]pyrimidin-5-one
• PubChem CID: 142620062
• Molecular Formula: C27H29F4N5O
• Molecular Weight: 515.56 g/mol
• Exact Mass: 515.23
• IUPAC Name: 2-ethyl-6-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-4-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrazolo[4,3-d]pyrimidin-5-one
• SMILES: CCn1cc2c(n1)CN(C1CCN(c3c(C)cccc3F)CC1)C(=O)N2Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C27H29F4N5O/c1-3-34-17-24-23(32-34)16-35(20-11-13-33(14-12-20)25-18(2)7-6-10-22(25)28)26(37)36(24)15-19-8-4-5-9-21(19)27(29,30)31/h4-10,17,20H,3,11-16H2,1-2H3
• InChIKey: TVUHIYPNROGCGN-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 44.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.56
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-4-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrazolo[4,3-d]pyrimidin-5-one?

The IUPAC name of 2-ethyl-6-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-4-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrazolo[4,3-d]pyrimidin-5-one (CID 142620062) is 2-ethyl-6-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-4-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrazolo[4,3-d]pyrimidin-5-one.

What is the SMILES notation for 2-ethyl-6-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-4-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrazolo[4,3-d]pyrimidin-5-one?

The canonical SMILES for 2-ethyl-6-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-4-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrazolo[4,3-d]pyrimidin-5-one is CCn1cc2c(n1)CN(C1CCN(c3c(C)cccc3F)CC1)C(=O)N2Cc1ccccc1C(F)(F)F.

What is the InChIKey of 2-ethyl-6-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-4-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrazolo[4,3-d]pyrimidin-5-one?

The InChIKey is TVUHIYPNROGCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F4N5O/c1-3-34-17-24-23(32-34)16-35(20-11-13-33(14-12-20)25-18(2)7-6-10-22(25)28)26(37)36(24)15-19-8-4-5-9-21(19)27(29,30)31/h4-10,17,20H,3,11-16H2,1-2H3.

What are the key properties of 2-ethyl-6-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-4-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrazolo[4,3-d]pyrimidin-5-one?

2-ethyl-6-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-4-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrazolo[4,3-d]pyrimidin-5-one has a molecular weight of 515.56 g/mol, XLogP of 5.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-6-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-4-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrazolo[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 142620062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).