2-[7-[(2S,5R)-4-[1-[3-(difluoromethyl)quinoxalin-6-yl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile

C26H28F2N8O — CID 171480289

IUPAC2-[7-[(2S,5R)-4-[1-[3-(difluoromethyl)quinoxalin-6-yl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESCC(c1ccc2ncc(C(F)F)nc2c1)N1C[C@H](C)N(c2cc(=O)n(C)c3cn(CC#N)nc23)C[C@H]1C
InChIInChI=1S/C26H28F2N8O/c1-15-13-36(22-10-24(37)33(4)23-14-34(8-7-29)32-25(22)23)16(2)12-35(15)17(3)18-5-6-19-20(9-18)31-21(11-30-19)26(27)28/h5-6,9-11,14-17,26H,8,12-13H2,1-4H3/t15-,16+,17?/m1/s1
InChIKeyQBRDMDXWWBTYQJ-GARXDOFDSA-N
MW506.56 g/mol
LogP3.80
Rot. Bonds5

About 2-[7-[(2S,5R)-4-[1-[3-(difluoromethyl)quinoxalin-6-yl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile

2-[7-[(2S,5R)-4-[1-[3-(difluoromethyl)quinoxalin-6-yl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (PubChem CID 171480289) has the molecular formula C26H28F2N8O and a molecular weight of 506.56 g/mol. Its IUPAC name is 2-[7-[(2S,5R)-4-[1-[3-(difluoromethyl)quinoxalin-6-yl]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-[3-(difluoromethyl)quinoxalin-6-yl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
PubChem CID171480289
Molecular FormulaC26H28F2N8O
Molecular Weight506.56 g/mol
Exact Mass506.24
IUPAC Name2-[7-[(2S,5R)-4-[1-[3-(difluoromethyl)quinoxalin-6-yl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESCC(c1ccc2ncc(C(F)F)nc2c1)N1C[C@H](C)N(c2cc(=O)n(C)c3cn(CC#N)nc23)C[C@H]1C
InChIInChI=1S/C26H28F2N8O/c1-15-13-36(22-10-24(37)33(4)23-14-34(8-7-29)32-25(22)23)16(2)12-35(15)17(3)18-5-6-19-20(9-18)31-21(11-30-19)26(27)28/h5-6,9-11,14-17,26H,8,12-13H2,1-4H3/t15-,16+,17?/m1/s1
InChIKeyQBRDMDXWWBTYQJ-GARXDOFDSA-N
XLogP3.80
TPSA95.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[7-[(2S,5R)-4-[1-[3-(difluoromethyl)quinoxalin-6-yl]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-[3-(difluoromethyl)quinoxalin-6-yl]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-[3-(difluoromethyl)quinoxalin-6-yl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (CID 171480289) is 2-[7-[(2S,5R)-4-[1-[3-(difluoromethyl)quinoxalin-6-yl]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-[3-(difluoromethyl)quinoxalin-6-yl]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-[3-(difluoromethyl)quinoxalin-6-yl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is CC(c1ccc2ncc(C(F)F)nc2c1)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-[3-(difluoromethyl)quinoxalin-6-yl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The InChIKey is QBRDMDXWWBTYQJ-GARXDOFDSA-N. The full InChI is InChI=1S/C26H28F2N8O/c1-15-13-36(22-10-24(37)33(4)23-14-34(8-7-29)32-25(22)23)16(2)12-35(15)17(3)18-5-6-19-20(9-18)31-21(11-30-19)26(27)28/h5-6,9-11,14-17,26H,8,12-13H2,1-4H3/t15-,16+,17?/m1/s1.
What are the key properties of 2-[7-[(2S,5R)-4-[1-[3-(difluoromethyl)quinoxalin-6-yl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
2-[7-[(2S,5R)-4-[1-[3-(difluoromethyl)quinoxalin-6-yl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile has a molecular weight of 506.56 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(2S,5R)-4-[1-[3-(difluoromethyl)quinoxalin-6-yl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is sourced from PubChem (CID 171480289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).