2-[4-[(2S,5R)-2,5-diethyl-4-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-methyl-2-oxopyrazolo[1,5-a][1,3,5]triazin-7-yl]acetonitrile

C25H29F4N7O — CID 178184916

IUPAC2-[4-[(2S,5R)-2,5-diethyl-4-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-methyl-2-oxopyrazolo[1,5-a][1,3,5]triazin-7-yl]acetonitrile
SMILESCC[C@H]1CN([C@H](C)c2ccc(C(F)(F)F)cc2F)[C@H](CC)CN1c1nc(=O)n(C)c2cc(CC#N)nn12
InChIInChI=1S/C25H29F4N7O/c1-5-18-14-35(23-31-24(37)33(4)22-12-17(9-10-30)32-36(22)23)19(6-2)13-34(18)15(3)20-8-7-16(11-21(20)26)25(27,28)29/h7-8,11-12,15,18-19H,5-6,9,13-14H2,1-4H3/t15-,18-,19+/m1/s1
InChIKeyXYCDTDCRGDRZJV-LZQZEXGQSA-N
MW519.55 g/mol
LogP4.09
Rot. Bonds6

About 2-[4-[(2S,5R)-2,5-diethyl-4-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-methyl-2-oxopyrazolo[1,5-a][1,3,5]triazin-7-yl]acetonitrile

2-[4-[(2S,5R)-2,5-diethyl-4-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-methyl-2-oxopyrazolo[1,5-a][1,3,5]triazin-7-yl]acetonitrile (PubChem CID 178184916) has the molecular formula C25H29F4N7O and a molecular weight of 519.55 g/mol. Its IUPAC name is 2-[4-[(2S,5R)-2,5-diethyl-4-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-methyl-2-oxopyrazolo[1,5-a][1,3,5]triazin-7-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[(2S,5R)-2,5-diethyl-4-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-methyl-2-oxopyrazolo[1,5-a][1,3,5]triazin-7-yl]acetonitrile
PubChem CID178184916
Molecular FormulaC25H29F4N7O
Molecular Weight519.55 g/mol
Exact Mass519.24
IUPAC Name2-[4-[(2S,5R)-2,5-diethyl-4-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-methyl-2-oxopyrazolo[1,5-a][1,3,5]triazin-7-yl]acetonitrile
SMILESCC[C@H]1CN([C@H](C)c2ccc(C(F)(F)F)cc2F)[C@H](CC)CN1c1nc(=O)n(C)c2cc(CC#N)nn12
InChIInChI=1S/C25H29F4N7O/c1-5-18-14-35(23-31-24(37)33(4)22-12-17(9-10-30)32-36(22)23)19(6-2)13-34(18)15(3)20-8-7-16(11-21(20)26)25(27,28)29/h7-8,11-12,15,18-19H,5-6,9,13-14H2,1-4H3/t15-,18-,19+/m1/s1
InChIKeyXYCDTDCRGDRZJV-LZQZEXGQSA-N
XLogP4.09
TPSA82.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.55
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[4-[(2S,5R)-2,5-diethyl-4-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-methyl-2-oxopyrazolo[1,5-a][1,3,5]triazin-7-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S,5R)-2,5-diethyl-4-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-methyl-2-oxopyrazolo[1,5-a][1,3,5]triazin-7-yl]acetonitrile?
The IUPAC name of 2-[4-[(2S,5R)-2,5-diethyl-4-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-methyl-2-oxopyrazolo[1,5-a][1,3,5]triazin-7-yl]acetonitrile (CID 178184916) is 2-[4-[(2S,5R)-2,5-diethyl-4-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-methyl-2-oxopyrazolo[1,5-a][1,3,5]triazin-7-yl]acetonitrile.
What is the SMILES notation for 2-[4-[(2S,5R)-2,5-diethyl-4-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-methyl-2-oxopyrazolo[1,5-a][1,3,5]triazin-7-yl]acetonitrile?
The canonical SMILES for 2-[4-[(2S,5R)-2,5-diethyl-4-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-methyl-2-oxopyrazolo[1,5-a][1,3,5]triazin-7-yl]acetonitrile is CC[C@H]1CN([C@H](C)c2ccc(C(F)(F)F)cc2F)[C@H](CC)CN1c1nc(=O)n(C)c2cc(CC#N)nn12.
What is the InChIKey of 2-[4-[(2S,5R)-2,5-diethyl-4-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-methyl-2-oxopyrazolo[1,5-a][1,3,5]triazin-7-yl]acetonitrile?
The InChIKey is XYCDTDCRGDRZJV-LZQZEXGQSA-N. The full InChI is InChI=1S/C25H29F4N7O/c1-5-18-14-35(23-31-24(37)33(4)22-12-17(9-10-30)32-36(22)23)19(6-2)13-34(18)15(3)20-8-7-16(11-21(20)26)25(27,28)29/h7-8,11-12,15,18-19H,5-6,9,13-14H2,1-4H3/t15-,18-,19+/m1/s1.
What are the key properties of 2-[4-[(2S,5R)-2,5-diethyl-4-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-methyl-2-oxopyrazolo[1,5-a][1,3,5]triazin-7-yl]acetonitrile?
2-[4-[(2S,5R)-2,5-diethyl-4-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-methyl-2-oxopyrazolo[1,5-a][1,3,5]triazin-7-yl]acetonitrile has a molecular weight of 519.55 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S,5R)-2,5-diethyl-4-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-methyl-2-oxopyrazolo[1,5-a][1,3,5]triazin-7-yl]acetonitrile is sourced from PubChem (CID 178184916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).