3-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-6-[[4-hydroxy-1-(4,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one

C30H30F6N6O3 — CID 139414713

IUPAC3-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-6-[[4-hydroxy-1-(4,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
SMILESCn1nc2c(=O)n(CC3(O)CCN(C(=O)CC(c4ccccc4)C(F)(F)F)CC3)cnc2c1-c1ccc(CN)c(C(F)(F)F)c1
InChIInChI=1S/C30H30F6N6O3/c1-40-26(19-7-8-20(15-37)21(13-19)29(31,32)33)24-25(39-40)27(44)42(17-38-24)16-28(45)9-11-41(12-10-28)23(43)14-22(30(34,35)36)18-5-3-2-4-6-18/h2-8,13,17,22,45H,9-12,14-16,37H2,1H3
InChIKeySTIBUVNAOGWETA-UHFFFAOYSA-N
MW636.60 g/mol
LogP4.36
Rot. Bonds7

About 3-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-6-[[4-hydroxy-1-(4,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one

3-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-6-[[4-hydroxy-1-(4,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 139414713) has the molecular formula C30H30F6N6O3 and a molecular weight of 636.60 g/mol. Its IUPAC name is 3-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-6-[[4-hydroxy-1-(4,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-6-[[4-hydroxy-1-(4,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
PubChem CID139414713
Molecular FormulaC30H30F6N6O3
Molecular Weight636.60 g/mol
Exact Mass636.23
IUPAC Name3-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-6-[[4-hydroxy-1-(4,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
SMILESCn1nc2c(=O)n(CC3(O)CCN(C(=O)CC(c4ccccc4)C(F)(F)F)CC3)cnc2c1-c1ccc(CN)c(C(F)(F)F)c1
InChIInChI=1S/C30H30F6N6O3/c1-40-26(19-7-8-20(15-37)21(13-19)29(31,32)33)24-25(39-40)27(44)42(17-38-24)16-28(45)9-11-41(12-10-28)23(43)14-22(30(34,35)36)18-5-3-2-4-6-18/h2-8,13,17,22,45H,9-12,14-16,37H2,1H3
InChIKeySTIBUVNAOGWETA-UHFFFAOYSA-N
XLogP4.36
TPSA119.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.60
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-6-[[4-hydroxy-1-(4,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-6-[[4-hydroxy-1-(4,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one?
The IUPAC name of 3-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-6-[[4-hydroxy-1-(4,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one (CID 139414713) is 3-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-6-[[4-hydroxy-1-(4,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 3-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-6-[[4-hydroxy-1-(4,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one?
The canonical SMILES for 3-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-6-[[4-hydroxy-1-(4,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one is Cn1nc2c(=O)n(CC3(O)CCN(C(=O)CC(c4ccccc4)C(F)(F)F)CC3)cnc2c1-c1ccc(CN)c(C(F)(F)F)c1.
What is the InChIKey of 3-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-6-[[4-hydroxy-1-(4,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one?
The InChIKey is STIBUVNAOGWETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F6N6O3/c1-40-26(19-7-8-20(15-37)21(13-19)29(31,32)33)24-25(39-40)27(44)42(17-38-24)16-28(45)9-11-41(12-10-28)23(43)14-22(30(34,35)36)18-5-3-2-4-6-18/h2-8,13,17,22,45H,9-12,14-16,37H2,1H3.
What are the key properties of 3-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-6-[[4-hydroxy-1-(4,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one?
3-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-6-[[4-hydroxy-1-(4,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 636.60 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-6-[[4-hydroxy-1-(4,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 139414713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).