2-[7-[(2S,5R)-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-d]pyrimidin-2-yl]acetonitrile

C23H25F4N7O — CID 171480151

IUPAC2-[7-[(2S,5R)-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-d]pyrimidin-2-yl]acetonitrile
SMILESCC(c1ccc(F)cc1C(F)(F)F)N1C[C@H](C)N(c2nc(=O)n(C)c3cn(CC#N)nc23)C[C@H]1C
InChIInChI=1S/C23H25F4N7O/c1-13-11-34(21-20-19(31(4)22(35)29-21)12-32(30-20)8-7-28)14(2)10-33(13)15(3)17-6-5-16(24)9-18(17)23(25,26)27/h5-6,9,12-15H,8,10-11H2,1-4H3/t13-,14+,15?/m1/s1
InChIKeyKFRYWZAOIPMKCX-GNXJLENFSA-N
MW491.49 g/mol
LogP3.47
Rot. Bonds4

About 2-[7-[(2S,5R)-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-d]pyrimidin-2-yl]acetonitrile

2-[7-[(2S,5R)-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-d]pyrimidin-2-yl]acetonitrile (PubChem CID 171480151) has the molecular formula C23H25F4N7O and a molecular weight of 491.49 g/mol. Its IUPAC name is 2-[7-[(2S,5R)-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-d]pyrimidin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[7-[(2S,5R)-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-d]pyrimidin-2-yl]acetonitrile
PubChem CID171480151
Molecular FormulaC23H25F4N7O
Molecular Weight491.49 g/mol
Exact Mass491.21
IUPAC Name2-[7-[(2S,5R)-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-d]pyrimidin-2-yl]acetonitrile
SMILESCC(c1ccc(F)cc1C(F)(F)F)N1C[C@H](C)N(c2nc(=O)n(C)c3cn(CC#N)nc23)C[C@H]1C
InChIInChI=1S/C23H25F4N7O/c1-13-11-34(21-20-19(31(4)22(35)29-21)12-32(30-20)8-7-28)14(2)10-33(13)15(3)17-6-5-16(24)9-18(17)23(25,26)27/h5-6,9,12-15H,8,10-11H2,1-4H3/t13-,14+,15?/m1/s1
InChIKeyKFRYWZAOIPMKCX-GNXJLENFSA-N
XLogP3.47
TPSA82.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.49
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[7-[(2S,5R)-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-d]pyrimidin-2-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[(2S,5R)-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-d]pyrimidin-2-yl]acetonitrile?
The IUPAC name of 2-[7-[(2S,5R)-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-d]pyrimidin-2-yl]acetonitrile (CID 171480151) is 2-[7-[(2S,5R)-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-d]pyrimidin-2-yl]acetonitrile.
What is the SMILES notation for 2-[7-[(2S,5R)-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-d]pyrimidin-2-yl]acetonitrile?
The canonical SMILES for 2-[7-[(2S,5R)-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-d]pyrimidin-2-yl]acetonitrile is CC(c1ccc(F)cc1C(F)(F)F)N1C[C@H](C)N(c2nc(=O)n(C)c3cn(CC#N)nc23)C[C@H]1C.
What is the InChIKey of 2-[7-[(2S,5R)-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-d]pyrimidin-2-yl]acetonitrile?
The InChIKey is KFRYWZAOIPMKCX-GNXJLENFSA-N. The full InChI is InChI=1S/C23H25F4N7O/c1-13-11-34(21-20-19(31(4)22(35)29-21)12-32(30-20)8-7-28)14(2)10-33(13)15(3)17-6-5-16(24)9-18(17)23(25,26)27/h5-6,9,12-15H,8,10-11H2,1-4H3/t13-,14+,15?/m1/s1.
What are the key properties of 2-[7-[(2S,5R)-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-d]pyrimidin-2-yl]acetonitrile?
2-[7-[(2S,5R)-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-d]pyrimidin-2-yl]acetonitrile has a molecular weight of 491.49 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(2S,5R)-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-d]pyrimidin-2-yl]acetonitrile is sourced from PubChem (CID 171480151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).