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

C29H31F4N5O — CID 142620288

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

2-(cyclopropylmethyl)-6-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-4-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrazolo[4,3-d]pyrimidin-5-one (PubChem CID 142620288) has the molecular formula C29H31F4N5O and a molecular weight of 541.59 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-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-(cyclopropylmethyl)-6-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-4-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrazolo[4,3-d]pyrimidin-5-one
• PubChem CID: 142620288
• Molecular Formula: C29H31F4N5O
• Molecular Weight: 541.59 g/mol
• Exact Mass: 541.25
• IUPAC Name: 2-(cyclopropylmethyl)-6-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-4-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrazolo[4,3-d]pyrimidin-5-one
• SMILES: Cc1cccc(F)c1N1CCC(N2Cc3nn(CC4CC4)cc3N(Cc3ccccc3C(F)(F)F)C2=O)CC1
• InChI: InChI=1S/C29H31F4N5O/c1-19-5-4-8-24(30)27(19)35-13-11-22(12-14-35)37-17-25-26(18-36(34-25)15-20-9-10-20)38(28(37)39)16-21-6-2-3-7-23(21)29(31,32)33/h2-8,18,20,22H,9-17H2,1H3
• InChIKey: GCSYEECGMNZYAG-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 44.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.59
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-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-(cyclopropylmethyl)-6-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-4-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrazolo[4,3-d]pyrimidin-5-one (CID 142620288) is 2-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-6-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-4-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrazolo[4,3-d]pyrimidin-5-one is Cc1cccc(F)c1N1CCC(N2Cc3nn(CC4CC4)cc3N(Cc3ccccc3C(F)(F)F)C2=O)CC1.

What is the InChIKey of 2-(cyclopropylmethyl)-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 GCSYEECGMNZYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F4N5O/c1-19-5-4-8-24(30)27(19)35-13-11-22(12-14-35)37-17-25-26(18-36(34-25)15-20-9-10-20)38(28(37)39)16-21-6-2-3-7-23(21)29(31,32)33/h2-8,18,20,22H,9-17H2,1H3.

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

2-(cyclopropylmethyl)-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 541.59 g/mol, XLogP of 6.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(cyclopropylmethyl)-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 142620288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).