2-but-2-ynyl-7-[(2S,5R)-4-[1-[3-(difluoromethyl)quinoxalin-6-yl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one

C28H31F2N7O — CID 171480114

IUPAC2-but-2-ynyl-7-[(2S,5R)-4-[1-[3-(difluoromethyl)quinoxalin-6-yl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one
SMILESCC#CCn1cc2c(n1)c(N1C[C@@H](C)N(C(C)c3ccc4ncc(C(F)F)nc4c3)C[C@@H]1C)cc(=O)n2C
InChIInChI=1S/C28H31F2N7O/c1-6-7-10-35-16-25-27(33-35)24(12-26(38)34(25)5)37-15-17(2)36(14-18(37)3)19(4)20-8-9-21-22(11-20)32-23(13-31-21)28(29)30/h8-9,11-13,16-19,28H,10,14-15H2,1-5H3/t17-,18+,19?/m1/s1
InChIKeyPDYYEOKWGUCUBS-YTYFACEESA-N
MW519.60 g/mol
LogP4.30
Rot. Bonds5

About 2-but-2-ynyl-7-[(2S,5R)-4-[1-[3-(difluoromethyl)quinoxalin-6-yl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one

2-but-2-ynyl-7-[(2S,5R)-4-[1-[3-(difluoromethyl)quinoxalin-6-yl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one (PubChem CID 171480114) has the molecular formula C28H31F2N7O and a molecular weight of 519.60 g/mol. Its IUPAC name is 2-but-2-ynyl-7-[(2S,5R)-4-[1-[3-(difluoromethyl)quinoxalin-6-yl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one.

Molecular Properties

Compound Name2-but-2-ynyl-7-[(2S,5R)-4-[1-[3-(difluoromethyl)quinoxalin-6-yl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one
PubChem CID171480114
Molecular FormulaC28H31F2N7O
Molecular Weight519.60 g/mol
Exact Mass519.26
IUPAC Name2-but-2-ynyl-7-[(2S,5R)-4-[1-[3-(difluoromethyl)quinoxalin-6-yl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one
SMILESCC#CCn1cc2c(n1)c(N1C[C@@H](C)N(C(C)c3ccc4ncc(C(F)F)nc4c3)C[C@@H]1C)cc(=O)n2C
InChIInChI=1S/C28H31F2N7O/c1-6-7-10-35-16-25-27(33-35)24(12-26(38)34(25)5)37-15-17(2)36(14-18(37)3)19(4)20-8-9-21-22(11-20)32-23(13-31-21)28(29)30/h8-9,11-13,16-19,28H,10,14-15H2,1-5H3/t17-,18+,19?/m1/s1
InChIKeyPDYYEOKWGUCUBS-YTYFACEESA-N
XLogP4.30
TPSA72.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.60
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-but-2-ynyl-7-[(2S,5R)-4-[1-[3-(difluoromethyl)quinoxalin-6-yl]ethyl]-2,5-dimethylpiperazin-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-but-2-ynyl-7-[(2S,5R)-4-[1-[3-(difluoromethyl)quinoxalin-6-yl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one?
The IUPAC name of 2-but-2-ynyl-7-[(2S,5R)-4-[1-[3-(difluoromethyl)quinoxalin-6-yl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one (CID 171480114) is 2-but-2-ynyl-7-[(2S,5R)-4-[1-[3-(difluoromethyl)quinoxalin-6-yl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one.
What is the SMILES notation for 2-but-2-ynyl-7-[(2S,5R)-4-[1-[3-(difluoromethyl)quinoxalin-6-yl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one?
The canonical SMILES for 2-but-2-ynyl-7-[(2S,5R)-4-[1-[3-(difluoromethyl)quinoxalin-6-yl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one is CC#CCn1cc2c(n1)c(N1C[C@@H](C)N(C(C)c3ccc4ncc(C(F)F)nc4c3)C[C@@H]1C)cc(=O)n2C.
What is the InChIKey of 2-but-2-ynyl-7-[(2S,5R)-4-[1-[3-(difluoromethyl)quinoxalin-6-yl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one?
The InChIKey is PDYYEOKWGUCUBS-YTYFACEESA-N. The full InChI is InChI=1S/C28H31F2N7O/c1-6-7-10-35-16-25-27(33-35)24(12-26(38)34(25)5)37-15-17(2)36(14-18(37)3)19(4)20-8-9-21-22(11-20)32-23(13-31-21)28(29)30/h8-9,11-13,16-19,28H,10,14-15H2,1-5H3/t17-,18+,19?/m1/s1.
What are the key properties of 2-but-2-ynyl-7-[(2S,5R)-4-[1-[3-(difluoromethyl)quinoxalin-6-yl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one?
2-but-2-ynyl-7-[(2S,5R)-4-[1-[3-(difluoromethyl)quinoxalin-6-yl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one has a molecular weight of 519.60 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-2-ynyl-7-[(2S,5R)-4-[1-[3-(difluoromethyl)quinoxalin-6-yl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one is sourced from PubChem (CID 171480114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).