7-[5-(3-hydroxypyrrolidin-1-yl)-2-methylsulfonylphenyl]-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyrido[2,3-d]pyridazin-8-one

C28H25N5O5S — CID 69160115

IUPAC7-[5-(3-hydroxypyrrolidin-1-yl)-2-methylsulfonylphenyl]-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyrido[2,3-d]pyridazin-8-one
SMILESCc1cc(-c2cnco2)cc(-c2nn(-c3cc(N4CCC(O)C4)ccc3S(C)(=O)=O)c(=O)c3ncccc23)c1
InChIInChI=1S/C28H25N5O5S/c1-17-10-18(24-14-29-16-38-24)12-19(11-17)26-22-4-3-8-30-27(22)28(35)33(31-26)23-13-20(32-9-7-21(34)15-32)5-6-25(23)39(2,36)37/h3-6,8,10-14,16,21,34H,7,9,15H2,1-2H3
InChIKeyHNVQCZGGIYXXBA-UHFFFAOYSA-N
MW543.61 g/mol
LogP3.39
Rot. Bonds5

About 7-[5-(3-hydroxypyrrolidin-1-yl)-2-methylsulfonylphenyl]-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyrido[2,3-d]pyridazin-8-one

7-[5-(3-hydroxypyrrolidin-1-yl)-2-methylsulfonylphenyl]-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyrido[2,3-d]pyridazin-8-one (PubChem CID 69160115) has the molecular formula C28H25N5O5S and a molecular weight of 543.61 g/mol. Its IUPAC name is 7-[5-(3-hydroxypyrrolidin-1-yl)-2-methylsulfonylphenyl]-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyrido[2,3-d]pyridazin-8-one.

Molecular Properties

Compound Name7-[5-(3-hydroxypyrrolidin-1-yl)-2-methylsulfonylphenyl]-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyrido[2,3-d]pyridazin-8-one
PubChem CID69160115
Molecular FormulaC28H25N5O5S
Molecular Weight543.61 g/mol
Exact Mass543.16
IUPAC Name7-[5-(3-hydroxypyrrolidin-1-yl)-2-methylsulfonylphenyl]-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyrido[2,3-d]pyridazin-8-one
SMILESCc1cc(-c2cnco2)cc(-c2nn(-c3cc(N4CCC(O)C4)ccc3S(C)(=O)=O)c(=O)c3ncccc23)c1
InChIInChI=1S/C28H25N5O5S/c1-17-10-18(24-14-29-16-38-24)12-19(11-17)26-22-4-3-8-30-27(22)28(35)33(31-26)23-13-20(32-9-7-21(34)15-32)5-6-25(23)39(2,36)37/h3-6,8,10-14,16,21,34H,7,9,15H2,1-2H3
InChIKeyHNVQCZGGIYXXBA-UHFFFAOYSA-N
XLogP3.39
TPSA131.42 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.61
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 7-[5-(3-hydroxypyrrolidin-1-yl)-2-methylsulfonylphenyl]-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyrido[2,3-d]pyridazin-8-one?
The IUPAC name of 7-[5-(3-hydroxypyrrolidin-1-yl)-2-methylsulfonylphenyl]-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyrido[2,3-d]pyridazin-8-one (CID 69160115) is 7-[5-(3-hydroxypyrrolidin-1-yl)-2-methylsulfonylphenyl]-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyrido[2,3-d]pyridazin-8-one.
What is the SMILES notation for 7-[5-(3-hydroxypyrrolidin-1-yl)-2-methylsulfonylphenyl]-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyrido[2,3-d]pyridazin-8-one?
The canonical SMILES for 7-[5-(3-hydroxypyrrolidin-1-yl)-2-methylsulfonylphenyl]-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyrido[2,3-d]pyridazin-8-one is Cc1cc(-c2cnco2)cc(-c2nn(-c3cc(N4CCC(O)C4)ccc3S(C)(=O)=O)c(=O)c3ncccc23)c1.
What is the InChIKey of 7-[5-(3-hydroxypyrrolidin-1-yl)-2-methylsulfonylphenyl]-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyrido[2,3-d]pyridazin-8-one?
The InChIKey is HNVQCZGGIYXXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O5S/c1-17-10-18(24-14-29-16-38-24)12-19(11-17)26-22-4-3-8-30-27(22)28(35)33(31-26)23-13-20(32-9-7-21(34)15-32)5-6-25(23)39(2,36)37/h3-6,8,10-14,16,21,34H,7,9,15H2,1-2H3.
What are the key properties of 7-[5-(3-hydroxypyrrolidin-1-yl)-2-methylsulfonylphenyl]-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyrido[2,3-d]pyridazin-8-one?
7-[5-(3-hydroxypyrrolidin-1-yl)-2-methylsulfonylphenyl]-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyrido[2,3-d]pyridazin-8-one has a molecular weight of 543.61 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(3-hydroxypyrrolidin-1-yl)-2-methylsulfonylphenyl]-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyrido[2,3-d]pyridazin-8-one is sourced from PubChem (CID 69160115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).