2-(cyanomethyl)-7-[(2S,5R)-5-ethyl-2-methyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridine-6-carbonitrile

C27H29N9O — CID 171480040

IUPAC2-(cyanomethyl)-7-[(2S,5R)-5-ethyl-2-methyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridine-6-carbonitrile
SMILESCC[C@@H]1CN(c2c(C#N)c(=O)n(C)c3cn(CC#N)nc23)[C@@H](C)CN1C(C)c1ccc2nccnc2c1
InChIInChI=1S/C27H29N9O/c1-5-20-15-35(26-21(13-29)27(37)33(4)24-16-34(11-8-28)32-25(24)26)17(2)14-36(20)18(3)19-6-7-22-23(12-19)31-10-9-30-22/h6-7,9-10,12,16-18,20H,5,11,14-15H2,1-4H3/t17-,18?,20+/m0/s1
InChIKeyUFIFLPBWWMWMKP-NKUTVCTDSA-N
MW495.59 g/mol
LogP3.12
Rot. Bonds5

About 2-(cyanomethyl)-7-[(2S,5R)-5-ethyl-2-methyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridine-6-carbonitrile

2-(cyanomethyl)-7-[(2S,5R)-5-ethyl-2-methyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridine-6-carbonitrile (PubChem CID 171480040) has the molecular formula C27H29N9O and a molecular weight of 495.59 g/mol. Its IUPAC name is 2-(cyanomethyl)-7-[(2S,5R)-5-ethyl-2-methyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridine-6-carbonitrile.

Molecular Properties

Compound Name2-(cyanomethyl)-7-[(2S,5R)-5-ethyl-2-methyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridine-6-carbonitrile
PubChem CID171480040
Molecular FormulaC27H29N9O
Molecular Weight495.59 g/mol
Exact Mass495.25
IUPAC Name2-(cyanomethyl)-7-[(2S,5R)-5-ethyl-2-methyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridine-6-carbonitrile
SMILESCC[C@@H]1CN(c2c(C#N)c(=O)n(C)c3cn(CC#N)nc23)[C@@H](C)CN1C(C)c1ccc2nccnc2c1
InChIInChI=1S/C27H29N9O/c1-5-20-15-35(26-21(13-29)27(37)33(4)24-16-34(11-8-28)32-25(24)26)17(2)14-36(20)18(3)19-6-7-22-23(12-19)31-10-9-30-22/h6-7,9-10,12,16-18,20H,5,11,14-15H2,1-4H3/t17-,18?,20+/m0/s1
InChIKeyUFIFLPBWWMWMKP-NKUTVCTDSA-N
XLogP3.12
TPSA119.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.59
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-(cyanomethyl)-7-[(2S,5R)-5-ethyl-2-methyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridine-6-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,2-Dimethyl-4-(6-methyl-pyridin-2-yl)-5-quinoxalin-6-yl-1,2-dihydro-pyrazol-3-one
CID 16730829
[3-(1,3-Dimethylpyrazol-4-yl)quinoxalin-6-yl]-piperidin-1-ylmethanone
CID 135300400
US11597728, Example 116
CID 158853580
2-[3-(6-methyl-2-pyridinyl)-4-quinoxalin-6-ylpyrazol-1-yl]-N-phenylacetamide
CID 54578934
N-(3-Cyanophenyl)-3-(3-(6-methylpyridin-2-yl)-4-(quinolin-6-yl)-1H-pyrazol-1-yl)propanamide
CID 54580509
N-(3-cyanophenyl)-2-[3-(6-methyl-2-pyridinyl)-4-quinoxalin-6-ylpyrazol-1-yl]acetamide
CID 54769998
2-[5-(6-methyl-2-pyridinyl)-4-quinoxalin-6-ylpyrazol-1-yl]-N-phenylacetamide
CID 54770206
N-(3-cyanophenyl)-2-[5-(6-methyl-2-pyridinyl)-4-quinoxalin-6-ylpyrazol-1-yl]acetamide
CID 54770208
3-[3-(6-methyl-2-pyridinyl)-4-quinoxalin-6-ylpyrazol-1-yl]-N-phenylpropanamide
CID 54770427
2-[4-[8-Fluoro-9-(1-methylpyrazol-4-yl)-2-oxopyrazino[2,3-c]quinolin-1-yl]piperidin-1-yl]acetonitrile
CID 137647241
2-[4-[9-[1-(Difluoromethyl)pyrazol-4-yl]-8-fluoro-2-oxopyrazino[2,3-c]quinolin-1-yl]piperidin-1-yl]acetonitrile
CID 137655398
1-(4-Isoquinolin-4-ylpiperazin-1-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone
CID 155516901

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethyl)-7-[(2S,5R)-5-ethyl-2-methyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridine-6-carbonitrile?
The IUPAC name of 2-(cyanomethyl)-7-[(2S,5R)-5-ethyl-2-methyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridine-6-carbonitrile (CID 171480040) is 2-(cyanomethyl)-7-[(2S,5R)-5-ethyl-2-methyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridine-6-carbonitrile.
What is the SMILES notation for 2-(cyanomethyl)-7-[(2S,5R)-5-ethyl-2-methyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridine-6-carbonitrile?
The canonical SMILES for 2-(cyanomethyl)-7-[(2S,5R)-5-ethyl-2-methyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridine-6-carbonitrile is CC[C@@H]1CN(c2c(C#N)c(=O)n(C)c3cn(CC#N)nc23)[C@@H](C)CN1C(C)c1ccc2nccnc2c1.
What is the InChIKey of 2-(cyanomethyl)-7-[(2S,5R)-5-ethyl-2-methyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridine-6-carbonitrile?
The InChIKey is UFIFLPBWWMWMKP-NKUTVCTDSA-N. The full InChI is InChI=1S/C27H29N9O/c1-5-20-15-35(26-21(13-29)27(37)33(4)24-16-34(11-8-28)32-25(24)26)17(2)14-36(20)18(3)19-6-7-22-23(12-19)31-10-9-30-22/h6-7,9-10,12,16-18,20H,5,11,14-15H2,1-4H3/t17-,18?,20+/m0/s1.
What are the key properties of 2-(cyanomethyl)-7-[(2S,5R)-5-ethyl-2-methyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridine-6-carbonitrile?
2-(cyanomethyl)-7-[(2S,5R)-5-ethyl-2-methyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridine-6-carbonitrile has a molecular weight of 495.59 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethyl)-7-[(2S,5R)-5-ethyl-2-methyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridine-6-carbonitrile is sourced from PubChem (CID 171480040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).