2-[7-[(2S,5R)-2,5-dimethyl-4-[(1S)-1-quinoxalin-6-ylethyl]piperazin-1-yl]-4-methyl-5-oxo-3-(trifluoromethyl)pyrazolo[4,3-b]pyridin-2-yl]acetonitrile

C26H27F3N8O — CID 171480468

IUPAC2-[7-[(2S,5R)-2,5-dimethyl-4-[(1S)-1-quinoxalin-6-ylethyl]piperazin-1-yl]-4-methyl-5-oxo-3-(trifluoromethyl)pyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESC[C@@H]1CN(c2cc(=O)n(C)c3c(C(F)(F)F)n(CC#N)nc23)[C@@H](C)CN1[C@@H](C)c1ccc2nccnc2c1
InChIInChI=1S/C26H27F3N8O/c1-15-14-36(16(2)13-35(15)17(3)18-5-6-19-20(11-18)32-9-8-31-19)21-12-22(38)34(4)24-23(21)33-37(10-7-30)25(24)26(27,28)29/h5-6,8-9,11-12,15-17H,10,13-14H2,1-4H3/t15-,16+,17+/m1/s1
InChIKeyATZKNKBFNLABSJ-IKGGRYGDSA-N
MW524.55 g/mol
LogP3.88
Rot. Bonds4

About 2-[7-[(2S,5R)-2,5-dimethyl-4-[(1S)-1-quinoxalin-6-ylethyl]piperazin-1-yl]-4-methyl-5-oxo-3-(trifluoromethyl)pyrazolo[4,3-b]pyridin-2-yl]acetonitrile

2-[7-[(2S,5R)-2,5-dimethyl-4-[(1S)-1-quinoxalin-6-ylethyl]piperazin-1-yl]-4-methyl-5-oxo-3-(trifluoromethyl)pyrazolo[4,3-b]pyridin-2-yl]acetonitrile (PubChem CID 171480468) has the molecular formula C26H27F3N8O and a molecular weight of 524.55 g/mol. Its IUPAC name is 2-[7-[(2S,5R)-2,5-dimethyl-4-[(1S)-1-quinoxalin-6-ylethyl]piperazin-1-yl]-4-methyl-5-oxo-3-(trifluoromethyl)pyrazolo[4,3-b]pyridin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[7-[(2S,5R)-2,5-dimethyl-4-[(1S)-1-quinoxalin-6-ylethyl]piperazin-1-yl]-4-methyl-5-oxo-3-(trifluoromethyl)pyrazolo[4,3-b]pyridin-2-yl]acetonitrile
PubChem CID171480468
Molecular FormulaC26H27F3N8O
Molecular Weight524.55 g/mol
Exact Mass524.23
IUPAC Name2-[7-[(2S,5R)-2,5-dimethyl-4-[(1S)-1-quinoxalin-6-ylethyl]piperazin-1-yl]-4-methyl-5-oxo-3-(trifluoromethyl)pyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESC[C@@H]1CN(c2cc(=O)n(C)c3c(C(F)(F)F)n(CC#N)nc23)[C@@H](C)CN1[C@@H](C)c1ccc2nccnc2c1
InChIInChI=1S/C26H27F3N8O/c1-15-14-36(16(2)13-35(15)17(3)18-5-6-19-20(11-18)32-9-8-31-19)21-12-22(38)34(4)24-23(21)33-37(10-7-30)25(24)26(27,28)29/h5-6,8-9,11-12,15-17H,10,13-14H2,1-4H3/t15-,16+,17+/m1/s1
InChIKeyATZKNKBFNLABSJ-IKGGRYGDSA-N
XLogP3.88
TPSA95.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.55
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[7-[(2S,5R)-2,5-dimethyl-4-[(1S)-1-quinoxalin-6-ylethyl]piperazin-1-yl]-4-methyl-5-oxo-3-(trifluoromethyl)pyrazolo[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)-2,5-dimethyl-4-[(1S)-1-quinoxalin-6-ylethyl]piperazin-1-yl]-4-methyl-5-oxo-3-(trifluoromethyl)pyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The IUPAC name of 2-[7-[(2S,5R)-2,5-dimethyl-4-[(1S)-1-quinoxalin-6-ylethyl]piperazin-1-yl]-4-methyl-5-oxo-3-(trifluoromethyl)pyrazolo[4,3-b]pyridin-2-yl]acetonitrile (CID 171480468) is 2-[7-[(2S,5R)-2,5-dimethyl-4-[(1S)-1-quinoxalin-6-ylethyl]piperazin-1-yl]-4-methyl-5-oxo-3-(trifluoromethyl)pyrazolo[4,3-b]pyridin-2-yl]acetonitrile.
What is the SMILES notation for 2-[7-[(2S,5R)-2,5-dimethyl-4-[(1S)-1-quinoxalin-6-ylethyl]piperazin-1-yl]-4-methyl-5-oxo-3-(trifluoromethyl)pyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The canonical SMILES for 2-[7-[(2S,5R)-2,5-dimethyl-4-[(1S)-1-quinoxalin-6-ylethyl]piperazin-1-yl]-4-methyl-5-oxo-3-(trifluoromethyl)pyrazolo[4,3-b]pyridin-2-yl]acetonitrile is C[C@@H]1CN(c2cc(=O)n(C)c3c(C(F)(F)F)n(CC#N)nc23)[C@@H](C)CN1[C@@H](C)c1ccc2nccnc2c1.
What is the InChIKey of 2-[7-[(2S,5R)-2,5-dimethyl-4-[(1S)-1-quinoxalin-6-ylethyl]piperazin-1-yl]-4-methyl-5-oxo-3-(trifluoromethyl)pyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The InChIKey is ATZKNKBFNLABSJ-IKGGRYGDSA-N. The full InChI is InChI=1S/C26H27F3N8O/c1-15-14-36(16(2)13-35(15)17(3)18-5-6-19-20(11-18)32-9-8-31-19)21-12-22(38)34(4)24-23(21)33-37(10-7-30)25(24)26(27,28)29/h5-6,8-9,11-12,15-17H,10,13-14H2,1-4H3/t15-,16+,17+/m1/s1.
What are the key properties of 2-[7-[(2S,5R)-2,5-dimethyl-4-[(1S)-1-quinoxalin-6-ylethyl]piperazin-1-yl]-4-methyl-5-oxo-3-(trifluoromethyl)pyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
2-[7-[(2S,5R)-2,5-dimethyl-4-[(1S)-1-quinoxalin-6-ylethyl]piperazin-1-yl]-4-methyl-5-oxo-3-(trifluoromethyl)pyrazolo[4,3-b]pyridin-2-yl]acetonitrile has a molecular weight of 524.55 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(2S,5R)-2,5-dimethyl-4-[(1S)-1-quinoxalin-6-ylethyl]piperazin-1-yl]-4-methyl-5-oxo-3-(trifluoromethyl)pyrazolo[4,3-b]pyridin-2-yl]acetonitrile is sourced from PubChem (CID 171480468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).