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

C24H26F4N6O — CID 171480338

IUPAC2-[7-[(2S,5R)-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESCC(c1ccc(F)cc1C(F)(F)F)N1C[C@H](C)N(c2cc(=O)n(C)c3cn(CC#N)nc23)C[C@H]1C
InChIInChI=1S/C24H26F4N6O/c1-14-12-34(20-10-22(35)31(4)21-13-32(8-7-29)30-23(20)21)15(2)11-33(14)16(3)18-6-5-17(25)9-19(18)24(26,27)28/h5-6,9-10,13-16H,8,11-12H2,1-4H3/t14-,15+,16?/m1/s1
InChIKeyZBEBQWKBWVYUFK-YSPPHNQVSA-N
MW490.51 g/mol
LogP4.08
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-b]pyridin-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-b]pyridin-2-yl]acetonitrile (PubChem CID 171480338) has the molecular formula C24H26F4N6O and a molecular weight of 490.51 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-b]pyridin-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-b]pyridin-2-yl]acetonitrile
PubChem CID171480338
Molecular FormulaC24H26F4N6O
Molecular Weight490.51 g/mol
Exact Mass490.21
IUPAC Name2-[7-[(2S,5R)-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESCC(c1ccc(F)cc1C(F)(F)F)N1C[C@H](C)N(c2cc(=O)n(C)c3cn(CC#N)nc23)C[C@H]1C
InChIInChI=1S/C24H26F4N6O/c1-14-12-34(20-10-22(35)31(4)21-13-32(8-7-29)30-23(20)21)15(2)11-33(14)16(3)18-6-5-17(25)9-19(18)24(26,27)28/h5-6,9-10,13-16H,8,11-12H2,1-4H3/t14-,15+,16?/m1/s1
InChIKeyZBEBQWKBWVYUFK-YSPPHNQVSA-N
XLogP4.08
TPSA70.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[7-[(2S,5R)-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-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-b]pyridin-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-b]pyridin-2-yl]acetonitrile (CID 171480338) is 2-[7-[(2S,5R)-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-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-b]pyridin-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-b]pyridin-2-yl]acetonitrile is CC(c1ccc(F)cc1C(F)(F)F)N1C[C@H](C)N(c2cc(=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-b]pyridin-2-yl]acetonitrile?
The InChIKey is ZBEBQWKBWVYUFK-YSPPHNQVSA-N. The full InChI is InChI=1S/C24H26F4N6O/c1-14-12-34(20-10-22(35)31(4)21-13-32(8-7-29)30-23(20)21)15(2)11-33(14)16(3)18-6-5-17(25)9-19(18)24(26,27)28/h5-6,9-10,13-16H,8,11-12H2,1-4H3/t14-,15+,16?/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-b]pyridin-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-b]pyridin-2-yl]acetonitrile has a molecular weight of 490.51 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 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-b]pyridin-2-yl]acetonitrile is sourced from PubChem (CID 171480338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).