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

C17H23F4N5O — CID 138375102

IUPAC6-(dimethylamino)-3-(fluoromethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESC[C@@H](c1ccc(C(F)(F)F)cc1)N1NC(CF)C2C(=O)NC(N(C)C)NC21
InChIInChI=1S/C17H23F4N5O/c1-9(10-4-6-11(7-5-10)17(19,20)21)26-14-13(12(8-18)24-26)15(27)23-16(22-14)25(2)3/h4-7,9,12-14,16,22,24H,8H2,1-3H3,(H,23,27)/t9-,12?,13?,14?,16?/m0/s1
InChIKeyWZXLHAXKKRDOMQ-KOXNIQANSA-N
MW389.40 g/mol
LogP1.43
Rot. Bonds4

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

6-(dimethylamino)-3-(fluoromethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 138375102) has the molecular formula C17H23F4N5O and a molecular weight of 389.40 g/mol. Its IUPAC name is 6-(dimethylamino)-3-(fluoromethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(dimethylamino)-3-(fluoromethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
PubChem CID138375102
Molecular FormulaC17H23F4N5O
Molecular Weight389.40 g/mol
Exact Mass389.18
IUPAC Name6-(dimethylamino)-3-(fluoromethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESC[C@@H](c1ccc(C(F)(F)F)cc1)N1NC(CF)C2C(=O)NC(N(C)C)NC21
InChIInChI=1S/C17H23F4N5O/c1-9(10-4-6-11(7-5-10)17(19,20)21)26-14-13(12(8-18)24-26)15(27)23-16(22-14)25(2)3/h4-7,9,12-14,16,22,24H,8H2,1-3H3,(H,23,27)/t9-,12?,13?,14?,16?/m0/s1
InChIKeyWZXLHAXKKRDOMQ-KOXNIQANSA-N
XLogP1.43
TPSA59.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 6-(dimethylamino)-3-(fluoromethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-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 6-(dimethylamino)-3-(fluoromethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 6-(dimethylamino)-3-(fluoromethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one (CID 138375102) is 6-(dimethylamino)-3-(fluoromethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-(dimethylamino)-3-(fluoromethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 6-(dimethylamino)-3-(fluoromethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one is C[C@@H](c1ccc(C(F)(F)F)cc1)N1NC(CF)C2C(=O)NC(N(C)C)NC21.
What is the InChIKey of 6-(dimethylamino)-3-(fluoromethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is WZXLHAXKKRDOMQ-KOXNIQANSA-N. The full InChI is InChI=1S/C17H23F4N5O/c1-9(10-4-6-11(7-5-10)17(19,20)21)26-14-13(12(8-18)24-26)15(27)23-16(22-14)25(2)3/h4-7,9,12-14,16,22,24H,8H2,1-3H3,(H,23,27)/t9-,12?,13?,14?,16?/m0/s1.
What are the key properties of 6-(dimethylamino)-3-(fluoromethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one?
6-(dimethylamino)-3-(fluoromethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 389.40 g/mol, XLogP of 1.43, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethylamino)-3-(fluoromethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 138375102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).