2-[(1R)-1-[(2R,5S)-4-[2-(cyanomethyl)-4-methyl-5-oxopyrazolo[4,3-b]pyridin-7-yl]-2,5-diethylpiperazin-1-yl]ethyl]-5-fluorobenzonitrile

C26H30FN7O — CID 172637040

IUPAC2-[(1R)-1-[(2R,5S)-4-[2-(cyanomethyl)-4-methyl-5-oxopyrazolo[4,3-b]pyridin-7-yl]-2,5-diethylpiperazin-1-yl]ethyl]-5-fluorobenzonitrile
SMILESCC[C@H]1CN([C@H](C)c2ccc(F)cc2C#N)[C@H](CC)CN1c1cc(=O)n(C)c2cn(CC#N)nc12
InChIInChI=1S/C26H30FN7O/c1-5-20-15-34(23-12-25(35)31(4)24-16-32(10-9-28)30-26(23)24)21(6-2)14-33(20)17(3)22-8-7-19(27)11-18(22)13-29/h7-8,11-12,16-17,20-21H,5-6,10,14-15H2,1-4H3/t17-,20-,21+/m1/s1
InChIKeyWWCNGEHEPUDOKG-UIFIKXQLSA-N
MW475.57 g/mol
LogP3.71
Rot. Bonds6

About 2-[(1R)-1-[(2R,5S)-4-[2-(cyanomethyl)-4-methyl-5-oxopyrazolo[4,3-b]pyridin-7-yl]-2,5-diethylpiperazin-1-yl]ethyl]-5-fluorobenzonitrile

2-[(1R)-1-[(2R,5S)-4-[2-(cyanomethyl)-4-methyl-5-oxopyrazolo[4,3-b]pyridin-7-yl]-2,5-diethylpiperazin-1-yl]ethyl]-5-fluorobenzonitrile (PubChem CID 172637040) has the molecular formula C26H30FN7O and a molecular weight of 475.57 g/mol. Its IUPAC name is 2-[(1R)-1-[(2R,5S)-4-[2-(cyanomethyl)-4-methyl-5-oxopyrazolo[4,3-b]pyridin-7-yl]-2,5-diethylpiperazin-1-yl]ethyl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(1R)-1-[(2R,5S)-4-[2-(cyanomethyl)-4-methyl-5-oxopyrazolo[4,3-b]pyridin-7-yl]-2,5-diethylpiperazin-1-yl]ethyl]-5-fluorobenzonitrile
PubChem CID172637040
Molecular FormulaC26H30FN7O
Molecular Weight475.57 g/mol
Exact Mass475.25
IUPAC Name2-[(1R)-1-[(2R,5S)-4-[2-(cyanomethyl)-4-methyl-5-oxopyrazolo[4,3-b]pyridin-7-yl]-2,5-diethylpiperazin-1-yl]ethyl]-5-fluorobenzonitrile
SMILESCC[C@H]1CN([C@H](C)c2ccc(F)cc2C#N)[C@H](CC)CN1c1cc(=O)n(C)c2cn(CC#N)nc12
InChIInChI=1S/C26H30FN7O/c1-5-20-15-34(23-12-25(35)31(4)24-16-32(10-9-28)30-26(23)24)21(6-2)14-33(20)17(3)22-8-7-19(27)11-18(22)13-29/h7-8,11-12,16-17,20-21H,5-6,10,14-15H2,1-4H3/t17-,20-,21+/m1/s1
InChIKeyWWCNGEHEPUDOKG-UIFIKXQLSA-N
XLogP3.71
TPSA93.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[(1R)-1-[(2R,5S)-4-[2-(cyanomethyl)-4-methyl-5-oxopyrazolo[4,3-b]pyridin-7-yl]-2,5-diethylpiperazin-1-yl]ethyl]-5-fluorobenzonitrile with MolForge

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Related Compounds

2-[7-[(2S,5R)-2,5-diethyl-4-[1-[4-fluoro-2-(1-hydroxyethyl)phenyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
CID 172636995
2-[7-[(2S,5R)-4-[1-(2-cyclopropyl-4-fluorophenyl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
CID 172636978
2-[7-[(2S,5R)-2,5-diethyl-4-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
CID 172636869
2-[7-[(2S,5R)-4-[(1S)-1-(4-cyclopropyl-2-fluorophenyl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
CID 172636874
2-[7-[(2S,5R)-5-ethyl-4-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2-methylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
CID 172637032
2-[7-[(2S,5R)-2,5-diethyl-4-[1-(1-methyl-2-oxo-3-pyridinyl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
CID 172636905
2-[7-[(2S,5R)-2,5-diethyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
CID 171480154
2-but-2-ynyl-7-[(2S,5R)-2,5-diethyl-4-[(1R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one
CID 172637056
2-[7-[(2S,5R)-2,5-diethyl-4-[(4-fluoro-2-methoxyphenyl)-(4-fluorophenyl)methyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
CID 172636857
2-[7-[(2S,5R)-2,5-diethyl-4-[1-(3-methylbenzimidazol-5-yl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
CID 172636865
2-[7-[(2S,5R)-2,5-diethyl-4-(1-pyrimidin-4-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
CID 172636938
2-[7-[(2S,5R)-4-[(1R)-1-[6-(difluoromethyl)-3-pyridinyl]ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
CID 172637122

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[(2R,5S)-4-[2-(cyanomethyl)-4-methyl-5-oxopyrazolo[4,3-b]pyridin-7-yl]-2,5-diethylpiperazin-1-yl]ethyl]-5-fluorobenzonitrile?
The IUPAC name of 2-[(1R)-1-[(2R,5S)-4-[2-(cyanomethyl)-4-methyl-5-oxopyrazolo[4,3-b]pyridin-7-yl]-2,5-diethylpiperazin-1-yl]ethyl]-5-fluorobenzonitrile (CID 172637040) is 2-[(1R)-1-[(2R,5S)-4-[2-(cyanomethyl)-4-methyl-5-oxopyrazolo[4,3-b]pyridin-7-yl]-2,5-diethylpiperazin-1-yl]ethyl]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[(1R)-1-[(2R,5S)-4-[2-(cyanomethyl)-4-methyl-5-oxopyrazolo[4,3-b]pyridin-7-yl]-2,5-diethylpiperazin-1-yl]ethyl]-5-fluorobenzonitrile?
The canonical SMILES for 2-[(1R)-1-[(2R,5S)-4-[2-(cyanomethyl)-4-methyl-5-oxopyrazolo[4,3-b]pyridin-7-yl]-2,5-diethylpiperazin-1-yl]ethyl]-5-fluorobenzonitrile is CC[C@H]1CN([C@H](C)c2ccc(F)cc2C#N)[C@H](CC)CN1c1cc(=O)n(C)c2cn(CC#N)nc12.
What is the InChIKey of 2-[(1R)-1-[(2R,5S)-4-[2-(cyanomethyl)-4-methyl-5-oxopyrazolo[4,3-b]pyridin-7-yl]-2,5-diethylpiperazin-1-yl]ethyl]-5-fluorobenzonitrile?
The InChIKey is WWCNGEHEPUDOKG-UIFIKXQLSA-N. The full InChI is InChI=1S/C26H30FN7O/c1-5-20-15-34(23-12-25(35)31(4)24-16-32(10-9-28)30-26(23)24)21(6-2)14-33(20)17(3)22-8-7-19(27)11-18(22)13-29/h7-8,11-12,16-17,20-21H,5-6,10,14-15H2,1-4H3/t17-,20-,21+/m1/s1.
What are the key properties of 2-[(1R)-1-[(2R,5S)-4-[2-(cyanomethyl)-4-methyl-5-oxopyrazolo[4,3-b]pyridin-7-yl]-2,5-diethylpiperazin-1-yl]ethyl]-5-fluorobenzonitrile?
2-[(1R)-1-[(2R,5S)-4-[2-(cyanomethyl)-4-methyl-5-oxopyrazolo[4,3-b]pyridin-7-yl]-2,5-diethylpiperazin-1-yl]ethyl]-5-fluorobenzonitrile has a molecular weight of 475.57 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[(2R,5S)-4-[2-(cyanomethyl)-4-methyl-5-oxopyrazolo[4,3-b]pyridin-7-yl]-2,5-diethylpiperazin-1-yl]ethyl]-5-fluorobenzonitrile is sourced from PubChem (CID 172637040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).