1-[1-[4-(1,1-difluoroethyl)phenyl]-2-methylpropyl]-6-(dimethylamino)-3-(fluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one

C20H30F3N5O — CID 138375094

IUPAC1-[1-[4-(1,1-difluoroethyl)phenyl]-2-methylpropyl]-6-(dimethylamino)-3-(fluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCC(C)C(c1ccc(C(C)(F)F)cc1)N1NC(CF)C2C(=O)NC(N(C)C)NC21
InChIInChI=1S/C20H30F3N5O/c1-11(2)16(12-6-8-13(9-7-12)20(3,22)23)28-17-15(14(10-21)26-28)18(29)25-19(24-17)27(4)5/h6-9,11,14-17,19,24,26H,10H2,1-5H3,(H,25,29)
InChIKeyKCMVXCWGUMGHRV-UHFFFAOYSA-N
MW413.49 g/mol
LogP2.16
Rot. Bonds6

About 1-[1-[4-(1,1-difluoroethyl)phenyl]-2-methylpropyl]-6-(dimethylamino)-3-(fluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one

1-[1-[4-(1,1-difluoroethyl)phenyl]-2-methylpropyl]-6-(dimethylamino)-3-(fluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 138375094) has the molecular formula C20H30F3N5O and a molecular weight of 413.49 g/mol. Its IUPAC name is 1-[1-[4-(1,1-difluoroethyl)phenyl]-2-methylpropyl]-6-(dimethylamino)-3-(fluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-[1-[4-(1,1-difluoroethyl)phenyl]-2-methylpropyl]-6-(dimethylamino)-3-(fluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
PubChem CID138375094
Molecular FormulaC20H30F3N5O
Molecular Weight413.49 g/mol
Exact Mass413.24
IUPAC Name1-[1-[4-(1,1-difluoroethyl)phenyl]-2-methylpropyl]-6-(dimethylamino)-3-(fluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCC(C)C(c1ccc(C(C)(F)F)cc1)N1NC(CF)C2C(=O)NC(N(C)C)NC21
InChIInChI=1S/C20H30F3N5O/c1-11(2)16(12-6-8-13(9-7-12)20(3,22)23)28-17-15(14(10-21)26-28)18(29)25-19(24-17)27(4)5/h6-9,11,14-17,19,24,26H,10H2,1-5H3,(H,25,29)
InChIKeyKCMVXCWGUMGHRV-UHFFFAOYSA-N
XLogP2.16
TPSA59.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[1-[4-(1,1-difluoroethyl)phenyl]-2-methylpropyl]-6-(dimethylamino)-3-(fluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(1,1-difluoroethyl)phenyl]-2-methylpropyl]-6-(dimethylamino)-3-(fluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 1-[1-[4-(1,1-difluoroethyl)phenyl]-2-methylpropyl]-6-(dimethylamino)-3-(fluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one (CID 138375094) is 1-[1-[4-(1,1-difluoroethyl)phenyl]-2-methylpropyl]-6-(dimethylamino)-3-(fluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-[1-[4-(1,1-difluoroethyl)phenyl]-2-methylpropyl]-6-(dimethylamino)-3-(fluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 1-[1-[4-(1,1-difluoroethyl)phenyl]-2-methylpropyl]-6-(dimethylamino)-3-(fluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one is CC(C)C(c1ccc(C(C)(F)F)cc1)N1NC(CF)C2C(=O)NC(N(C)C)NC21.
What is the InChIKey of 1-[1-[4-(1,1-difluoroethyl)phenyl]-2-methylpropyl]-6-(dimethylamino)-3-(fluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is KCMVXCWGUMGHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F3N5O/c1-11(2)16(12-6-8-13(9-7-12)20(3,22)23)28-17-15(14(10-21)26-28)18(29)25-19(24-17)27(4)5/h6-9,11,14-17,19,24,26H,10H2,1-5H3,(H,25,29).
What are the key properties of 1-[1-[4-(1,1-difluoroethyl)phenyl]-2-methylpropyl]-6-(dimethylamino)-3-(fluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one?
1-[1-[4-(1,1-difluoroethyl)phenyl]-2-methylpropyl]-6-(dimethylamino)-3-(fluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 413.49 g/mol, XLogP of 2.16, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(1,1-difluoroethyl)phenyl]-2-methylpropyl]-6-(dimethylamino)-3-(fluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 138375094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).