2-(2,2-difluoroethyl)-7-[(2S,5R)-5-ethyl-2-methyl-4-[(1S)-1-quinoxalin-6-ylethyl]piperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one

C26H31F2N7O — CID 172637037

IUPAC2-(2,2-difluoroethyl)-7-[(2S,5R)-5-ethyl-2-methyl-4-[(1S)-1-quinoxalin-6-ylethyl]piperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one
SMILESCC[C@@H]1CN(c2cc(=O)n(C)c3cn(CC(F)F)nc23)[C@@H](C)CN1[C@@H](C)c1ccc2nccnc2c1
InChIInChI=1S/C26H31F2N7O/c1-5-19-13-34(22-11-25(36)32(4)23-14-33(15-24(27)28)31-26(22)23)16(2)12-35(19)17(3)18-6-7-20-21(10-18)30-9-8-29-20/h6-11,14,16-17,19,24H,5,12-13,15H2,1-4H3/t16-,17-,19+/m0/s1
InChIKeyDKZXNFDNEHQMNU-JENIJYKNSA-N
MW495.58 g/mol
LogP3.99
Rot. Bonds6

About 2-(2,2-difluoroethyl)-7-[(2S,5R)-5-ethyl-2-methyl-4-[(1S)-1-quinoxalin-6-ylethyl]piperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one

2-(2,2-difluoroethyl)-7-[(2S,5R)-5-ethyl-2-methyl-4-[(1S)-1-quinoxalin-6-ylethyl]piperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one (PubChem CID 172637037) has the molecular formula C26H31F2N7O and a molecular weight of 495.58 g/mol. Its IUPAC name is 2-(2,2-difluoroethyl)-7-[(2S,5R)-5-ethyl-2-methyl-4-[(1S)-1-quinoxalin-6-ylethyl]piperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one.

Molecular Properties

Compound Name2-(2,2-difluoroethyl)-7-[(2S,5R)-5-ethyl-2-methyl-4-[(1S)-1-quinoxalin-6-ylethyl]piperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one
PubChem CID172637037
Molecular FormulaC26H31F2N7O
Molecular Weight495.58 g/mol
Exact Mass495.26
IUPAC Name2-(2,2-difluoroethyl)-7-[(2S,5R)-5-ethyl-2-methyl-4-[(1S)-1-quinoxalin-6-ylethyl]piperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one
SMILESCC[C@@H]1CN(c2cc(=O)n(C)c3cn(CC(F)F)nc23)[C@@H](C)CN1[C@@H](C)c1ccc2nccnc2c1
InChIInChI=1S/C26H31F2N7O/c1-5-19-13-34(22-11-25(36)32(4)23-14-33(15-24(27)28)31-26(22)23)16(2)12-35(19)17(3)18-6-7-20-21(10-18)30-9-8-29-20/h6-11,14,16-17,19,24H,5,12-13,15H2,1-4H3/t16-,17-,19+/m0/s1
InChIKeyDKZXNFDNEHQMNU-JENIJYKNSA-N
XLogP3.99
TPSA72.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-(2,2-difluoroethyl)-7-[(2S,5R)-5-ethyl-2-methyl-4-[(1S)-1-quinoxalin-6-ylethyl]piperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethyl)-7-[(2S,5R)-5-ethyl-2-methyl-4-[(1S)-1-quinoxalin-6-ylethyl]piperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one?
The IUPAC name of 2-(2,2-difluoroethyl)-7-[(2S,5R)-5-ethyl-2-methyl-4-[(1S)-1-quinoxalin-6-ylethyl]piperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one (CID 172637037) is 2-(2,2-difluoroethyl)-7-[(2S,5R)-5-ethyl-2-methyl-4-[(1S)-1-quinoxalin-6-ylethyl]piperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one.
What is the SMILES notation for 2-(2,2-difluoroethyl)-7-[(2S,5R)-5-ethyl-2-methyl-4-[(1S)-1-quinoxalin-6-ylethyl]piperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one?
The canonical SMILES for 2-(2,2-difluoroethyl)-7-[(2S,5R)-5-ethyl-2-methyl-4-[(1S)-1-quinoxalin-6-ylethyl]piperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one is CC[C@@H]1CN(c2cc(=O)n(C)c3cn(CC(F)F)nc23)[C@@H](C)CN1[C@@H](C)c1ccc2nccnc2c1.
What is the InChIKey of 2-(2,2-difluoroethyl)-7-[(2S,5R)-5-ethyl-2-methyl-4-[(1S)-1-quinoxalin-6-ylethyl]piperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one?
The InChIKey is DKZXNFDNEHQMNU-JENIJYKNSA-N. The full InChI is InChI=1S/C26H31F2N7O/c1-5-19-13-34(22-11-25(36)32(4)23-14-33(15-24(27)28)31-26(22)23)16(2)12-35(19)17(3)18-6-7-20-21(10-18)30-9-8-29-20/h6-11,14,16-17,19,24H,5,12-13,15H2,1-4H3/t16-,17-,19+/m0/s1.
What are the key properties of 2-(2,2-difluoroethyl)-7-[(2S,5R)-5-ethyl-2-methyl-4-[(1S)-1-quinoxalin-6-ylethyl]piperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one?
2-(2,2-difluoroethyl)-7-[(2S,5R)-5-ethyl-2-methyl-4-[(1S)-1-quinoxalin-6-ylethyl]piperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one has a molecular weight of 495.58 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethyl)-7-[(2S,5R)-5-ethyl-2-methyl-4-[(1S)-1-quinoxalin-6-ylethyl]piperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one is sourced from PubChem (CID 172637037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).