7-[(2S,5R)-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-(trideuteriomethyl)-1H-pyrazolo[4,5-b]pyridin-5-one

C22H25F4N5O — CID 171480368

IUPAC7-[(2S,5R)-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-(trideuteriomethyl)-1H-pyrazolo[4,5-b]pyridin-5-one
SMILES[2H]C([2H])([2H])n1c(=O)cc(N2C[C@@H](C)N(C(C)c3ccc(F)cc3C(F)(F)F)C[C@@H]2C)c2[nH]ncc21
InChIInChI=1S/C22H25F4N5O/c1-12-11-31(18-8-20(32)29(4)19-9-27-28-21(18)19)13(2)10-30(12)14(3)16-6-5-15(23)7-17(16)22(24,25)26/h5-9,12-14H,10-11H2,1-4H3,(H,27,28)/t12-,13+,14?/m1/s1/i4D3
InChIKeyZCEKWBZTYJUVDN-WHQBBTPNSA-N
MW454.49 g/mol
LogP4.08
Rot. Bonds4

About 7-[(2S,5R)-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-(trideuteriomethyl)-1H-pyrazolo[4,5-b]pyridin-5-one

7-[(2S,5R)-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-(trideuteriomethyl)-1H-pyrazolo[4,5-b]pyridin-5-one (PubChem CID 171480368) has the molecular formula C22H25F4N5O and a molecular weight of 454.49 g/mol. Its IUPAC name is 7-[(2S,5R)-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-(trideuteriomethyl)-1H-pyrazolo[4,5-b]pyridin-5-one.

Molecular Properties

Compound Name7-[(2S,5R)-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-(trideuteriomethyl)-1H-pyrazolo[4,5-b]pyridin-5-one
PubChem CID171480368
Molecular FormulaC22H25F4N5O
Molecular Weight454.49 g/mol
Exact Mass454.22
IUPAC Name7-[(2S,5R)-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-(trideuteriomethyl)-1H-pyrazolo[4,5-b]pyridin-5-one
SMILES[2H]C([2H])([2H])n1c(=O)cc(N2C[C@@H](C)N(C(C)c3ccc(F)cc3C(F)(F)F)C[C@@H]2C)c2[nH]ncc21
InChIInChI=1S/C22H25F4N5O/c1-12-11-31(18-8-20(32)29(4)19-9-27-28-21(18)19)13(2)10-30(12)14(3)16-6-5-15(23)7-17(16)22(24,25)26/h5-9,12-14H,10-11H2,1-4H3,(H,27,28)/t12-,13+,14?/m1/s1/i4D3
InChIKeyZCEKWBZTYJUVDN-WHQBBTPNSA-N
XLogP4.08
TPSA57.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-[(2S,5R)-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-(trideuteriomethyl)-1H-pyrazolo[4,5-b]pyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(2S,5R)-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-(trideuteriomethyl)-1H-pyrazolo[4,5-b]pyridin-5-one?
The IUPAC name of 7-[(2S,5R)-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-(trideuteriomethyl)-1H-pyrazolo[4,5-b]pyridin-5-one (CID 171480368) is 7-[(2S,5R)-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-(trideuteriomethyl)-1H-pyrazolo[4,5-b]pyridin-5-one.
What is the SMILES notation for 7-[(2S,5R)-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-(trideuteriomethyl)-1H-pyrazolo[4,5-b]pyridin-5-one?
The canonical SMILES for 7-[(2S,5R)-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-(trideuteriomethyl)-1H-pyrazolo[4,5-b]pyridin-5-one is [2H]C([2H])([2H])n1c(=O)cc(N2C[C@@H](C)N(C(C)c3ccc(F)cc3C(F)(F)F)C[C@@H]2C)c2[nH]ncc21.
What is the InChIKey of 7-[(2S,5R)-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-(trideuteriomethyl)-1H-pyrazolo[4,5-b]pyridin-5-one?
The InChIKey is ZCEKWBZTYJUVDN-WHQBBTPNSA-N. The full InChI is InChI=1S/C22H25F4N5O/c1-12-11-31(18-8-20(32)29(4)19-9-27-28-21(18)19)13(2)10-30(12)14(3)16-6-5-15(23)7-17(16)22(24,25)26/h5-9,12-14H,10-11H2,1-4H3,(H,27,28)/t12-,13+,14?/m1/s1/i4D3.
What are the key properties of 7-[(2S,5R)-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-(trideuteriomethyl)-1H-pyrazolo[4,5-b]pyridin-5-one?
7-[(2S,5R)-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-(trideuteriomethyl)-1H-pyrazolo[4,5-b]pyridin-5-one has a molecular weight of 454.49 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S,5R)-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-(trideuteriomethyl)-1H-pyrazolo[4,5-b]pyridin-5-one is sourced from PubChem (CID 171480368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).