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

C27H30F2N8O — CID 171479918

IUPAC2-[7-[(2S,5R)-4-[1-[3-(1,1-difluoroethyl)quinoxalin-6-yl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESCC(c1ccc2ncc(C(C)(F)F)nc2c1)N1C[C@H](C)N(c2cc(=O)n(C)c3cn(CC#N)nc23)C[C@H]1C
InChIInChI=1S/C27H30F2N8O/c1-16-14-37(22-11-25(38)34(5)23-15-35(9-8-30)33-26(22)23)17(2)13-36(16)18(3)19-6-7-20-21(10-19)32-24(12-31-20)27(4,28)29/h6-7,10-12,15-18H,9,13-14H2,1-5H3/t16-,17+,18?/m1/s1
InChIKeyFTKTWPRMMSFTKR-DVKDBIPTSA-N
MW520.59 g/mol
LogP3.97
Rot. Bonds5

About 2-[7-[(2S,5R)-4-[1-[3-(1,1-difluoroethyl)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-(1,1-difluoroethyl)quinoxalin-6-yl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (PubChem CID 171479918) has the molecular formula C27H30F2N8O and a molecular weight of 520.59 g/mol. Its IUPAC name is 2-[7-[(2S,5R)-4-[1-[3-(1,1-difluoroethyl)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-(1,1-difluoroethyl)quinoxalin-6-yl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
PubChem CID171479918
Molecular FormulaC27H30F2N8O
Molecular Weight520.59 g/mol
Exact Mass520.25
IUPAC Name2-[7-[(2S,5R)-4-[1-[3-(1,1-difluoroethyl)quinoxalin-6-yl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESCC(c1ccc2ncc(C(C)(F)F)nc2c1)N1C[C@H](C)N(c2cc(=O)n(C)c3cn(CC#N)nc23)C[C@H]1C
InChIInChI=1S/C27H30F2N8O/c1-16-14-37(22-11-25(38)34(5)23-15-35(9-8-30)33-26(22)23)17(2)13-36(16)18(3)19-6-7-20-21(10-19)32-24(12-31-20)27(4,28)29/h6-7,10-12,15-18H,9,13-14H2,1-5H3/t16-,17+,18?/m1/s1
InChIKeyFTKTWPRMMSFTKR-DVKDBIPTSA-N
XLogP3.97
TPSA95.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.59
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[7-[(2S,5R)-4-[1-[3-(1,1-difluoroethyl)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-(1,1-difluoroethyl)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-(1,1-difluoroethyl)quinoxalin-6-yl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (CID 171479918) is 2-[7-[(2S,5R)-4-[1-[3-(1,1-difluoroethyl)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-(1,1-difluoroethyl)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-(1,1-difluoroethyl)quinoxalin-6-yl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is CC(c1ccc2ncc(C(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-(1,1-difluoroethyl)quinoxalin-6-yl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The InChIKey is FTKTWPRMMSFTKR-DVKDBIPTSA-N. The full InChI is InChI=1S/C27H30F2N8O/c1-16-14-37(22-11-25(38)34(5)23-15-35(9-8-30)33-26(22)23)17(2)13-36(16)18(3)19-6-7-20-21(10-19)32-24(12-31-20)27(4,28)29/h6-7,10-12,15-18H,9,13-14H2,1-5H3/t16-,17+,18?/m1/s1.
What are the key properties of 2-[7-[(2S,5R)-4-[1-[3-(1,1-difluoroethyl)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-(1,1-difluoroethyl)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 520.59 g/mol, XLogP of 3.97, 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-(1,1-difluoroethyl)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 171479918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).