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

C17H22F5N5O — CID 138375139

IUPAC3-(difluoromethyl)-6-(dimethylamino)-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(C(F)F)C2C(=O)NC(N(C)C)NC21
InChIInChI=1S/C17H22F5N5O/c1-8(9-4-6-10(7-5-9)17(20,21)22)27-14-11(12(25-27)13(18)19)15(28)24-16(23-14)26(2)3/h4-8,11-14,16,23,25H,1-3H3,(H,24,28)/t8-,11?,12?,14?,16?/m0/s1
InChIKeyAVSIWEBUHQWKKF-PATLCEGUSA-N
MW407.39 g/mol
LogP1.73
Rot. Bonds4

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

3-(difluoromethyl)-6-(dimethylamino)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 138375139) has the molecular formula C17H22F5N5O and a molecular weight of 407.39 g/mol. Its IUPAC name is 3-(difluoromethyl)-6-(dimethylamino)-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 Name3-(difluoromethyl)-6-(dimethylamino)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
PubChem CID138375139
Molecular FormulaC17H22F5N5O
Molecular Weight407.39 g/mol
Exact Mass407.17
IUPAC Name3-(difluoromethyl)-6-(dimethylamino)-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(C(F)F)C2C(=O)NC(N(C)C)NC21
InChIInChI=1S/C17H22F5N5O/c1-8(9-4-6-10(7-5-9)17(20,21)22)27-14-11(12(25-27)13(18)19)15(28)24-16(23-14)26(2)3/h4-8,11-14,16,23,25H,1-3H3,(H,24,28)/t8-,11?,12?,14?,16?/m0/s1
InChIKeyAVSIWEBUHQWKKF-PATLCEGUSA-N
XLogP1.73
TPSA59.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-(difluoromethyl)-6-(dimethylamino)-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 3-(difluoromethyl)-6-(dimethylamino)-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 3-(difluoromethyl)-6-(dimethylamino)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one (CID 138375139) is 3-(difluoromethyl)-6-(dimethylamino)-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 3-(difluoromethyl)-6-(dimethylamino)-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 3-(difluoromethyl)-6-(dimethylamino)-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(C(F)F)C2C(=O)NC(N(C)C)NC21.
What is the InChIKey of 3-(difluoromethyl)-6-(dimethylamino)-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 AVSIWEBUHQWKKF-PATLCEGUSA-N. The full InChI is InChI=1S/C17H22F5N5O/c1-8(9-4-6-10(7-5-9)17(20,21)22)27-14-11(12(25-27)13(18)19)15(28)24-16(23-14)26(2)3/h4-8,11-14,16,23,25H,1-3H3,(H,24,28)/t8-,11?,12?,14?,16?/m0/s1.
What are the key properties of 3-(difluoromethyl)-6-(dimethylamino)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one?
3-(difluoromethyl)-6-(dimethylamino)-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 407.39 g/mol, XLogP of 1.73, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-6-(dimethylamino)-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 138375139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).