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

C18H26F3N5O — CID 138375088

IUPAC1-[1-[4-(1,1-difluoroethyl)phenyl]ethyl]-6-(dimethylamino)-3-(fluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCC(c1ccc(C(C)(F)F)cc1)N1NC(CF)C2C(=O)NC(N(C)C)NC21
InChIInChI=1S/C18H26F3N5O/c1-10(11-5-7-12(8-6-11)18(2,20)21)26-15-14(13(9-19)24-26)16(27)23-17(22-15)25(3)4/h5-8,10,13-15,17,22,24H,9H2,1-4H3,(H,23,27)
InChIKeyZXOPEOSBWAFMAT-UHFFFAOYSA-N
MW385.43 g/mol
LogP1.52
Rot. Bonds5

About 1-[1-[4-(1,1-difluoroethyl)phenyl]ethyl]-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]ethyl]-6-(dimethylamino)-3-(fluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 138375088) has the molecular formula C18H26F3N5O and a molecular weight of 385.43 g/mol. Its IUPAC name is 1-[1-[4-(1,1-difluoroethyl)phenyl]ethyl]-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]ethyl]-6-(dimethylamino)-3-(fluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
PubChem CID138375088
Molecular FormulaC18H26F3N5O
Molecular Weight385.43 g/mol
Exact Mass385.21
IUPAC Name1-[1-[4-(1,1-difluoroethyl)phenyl]ethyl]-6-(dimethylamino)-3-(fluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCC(c1ccc(C(C)(F)F)cc1)N1NC(CF)C2C(=O)NC(N(C)C)NC21
InChIInChI=1S/C18H26F3N5O/c1-10(11-5-7-12(8-6-11)18(2,20)21)26-15-14(13(9-19)24-26)16(27)23-17(22-15)25(3)4/h5-8,10,13-15,17,22,24H,9H2,1-4H3,(H,23,27)
InChIKeyZXOPEOSBWAFMAT-UHFFFAOYSA-N
XLogP1.52
TPSA59.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[1-[4-(1,1-difluoroethyl)phenyl]ethyl]-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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Related Compounds

US10174037, Example 40
CID 138375006
US10174037, Example 55
CID 138375017
US10174037, Example 62
CID 138375023
US10174037, Example 64
CID 138375024
US10174037, Example 68
CID 138375026
US10174037, Example 70
CID 138375027
US10174037, Example 72
CID 138375028
US10174037, Example 74
CID 138375029
US10174037, Example 80
CID 138375032
US10174037, Example 82
CID 138375033
US10174037, Example 86
CID 138375035
US10174037, Example 88
CID 138375037

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(1,1-difluoroethyl)phenyl]ethyl]-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]ethyl]-6-(dimethylamino)-3-(fluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one (CID 138375088) is 1-[1-[4-(1,1-difluoroethyl)phenyl]ethyl]-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]ethyl]-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]ethyl]-6-(dimethylamino)-3-(fluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one is CC(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]ethyl]-6-(dimethylamino)-3-(fluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is ZXOPEOSBWAFMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N5O/c1-10(11-5-7-12(8-6-11)18(2,20)21)26-15-14(13(9-19)24-26)16(27)23-17(22-15)25(3)4/h5-8,10,13-15,17,22,24H,9H2,1-4H3,(H,23,27).
What are the key properties of 1-[1-[4-(1,1-difluoroethyl)phenyl]ethyl]-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]ethyl]-6-(dimethylamino)-3-(fluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 385.43 g/mol, XLogP of 1.52, 5 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]ethyl]-6-(dimethylamino)-3-(fluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 138375088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).