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

C26H29F2N5O3 — CID 172637168

IUPAC2-but-2-ynyl-7-[(2S,5R)-4-[1-(2,2-difluoro-1,3-benzodioxol-5-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)c3ccc4c(c3)OC(F)(F)O4)C[C@@H]1C)cc(=O)n2C
InChIInChI=1S/C26H29F2N5O3/c1-6-7-10-31-15-21-25(29-31)20(12-24(34)30(21)5)33-14-16(2)32(13-17(33)3)18(4)19-8-9-22-23(11-19)36-26(27,28)35-22/h8-9,11-12,15-18H,10,13-14H2,1-5H3/t16-,17+,18?/m1/s1
InChIKeyIJPJKLIHHJLLPY-DVKDBIPTSA-N
MW497.55 g/mol
LogP3.74
Rot. Bonds4

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

2-but-2-ynyl-7-[(2S,5R)-4-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-2,5-dimethylpiperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one (PubChem CID 172637168) has the molecular formula C26H29F2N5O3 and a molecular weight of 497.55 g/mol. Its IUPAC name is 2-but-2-ynyl-7-[(2S,5R)-4-[1-(2,2-difluoro-1,3-benzodioxol-5-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-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-2,5-dimethylpiperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one
PubChem CID172637168
Molecular FormulaC26H29F2N5O3
Molecular Weight497.55 g/mol
Exact Mass497.22
IUPAC Name2-but-2-ynyl-7-[(2S,5R)-4-[1-(2,2-difluoro-1,3-benzodioxol-5-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)c3ccc4c(c3)OC(F)(F)O4)C[C@@H]1C)cc(=O)n2C
InChIInChI=1S/C26H29F2N5O3/c1-6-7-10-31-15-21-25(29-31)20(12-24(34)30(21)5)33-14-16(2)32(13-17(33)3)18(4)19-8-9-22-23(11-19)36-26(27,28)35-22/h8-9,11-12,15-18H,10,13-14H2,1-5H3/t16-,17+,18?/m1/s1
InChIKeyIJPJKLIHHJLLPY-DVKDBIPTSA-N
XLogP3.74
TPSA64.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-but-2-ynyl-7-[(2S,5R)-4-[1-(2,2-difluoro-1,3-benzodioxol-5-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-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-2,5-dimethylpiperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one (CID 172637168) is 2-but-2-ynyl-7-[(2S,5R)-4-[1-(2,2-difluoro-1,3-benzodioxol-5-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-(2,2-difluoro-1,3-benzodioxol-5-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-(2,2-difluoro-1,3-benzodioxol-5-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)c3ccc4c(c3)OC(F)(F)O4)C[C@@H]1C)cc(=O)n2C.
What is the InChIKey of 2-but-2-ynyl-7-[(2S,5R)-4-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-2,5-dimethylpiperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one?
The InChIKey is IJPJKLIHHJLLPY-DVKDBIPTSA-N. The full InChI is InChI=1S/C26H29F2N5O3/c1-6-7-10-31-15-21-25(29-31)20(12-24(34)30(21)5)33-14-16(2)32(13-17(33)3)18(4)19-8-9-22-23(11-19)36-26(27,28)35-22/h8-9,11-12,15-18H,10,13-14H2,1-5H3/t16-,17+,18?/m1/s1.
What are the key properties of 2-but-2-ynyl-7-[(2S,5R)-4-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-2,5-dimethylpiperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one?
2-but-2-ynyl-7-[(2S,5R)-4-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-2,5-dimethylpiperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one has a molecular weight of 497.55 g/mol, XLogP of 3.74, 4 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-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-2,5-dimethylpiperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one is sourced from PubChem (CID 172637168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).