4-(3,5-dimethylphenyl)-6-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxamide

C26H26F3N5O3 — CID 69161356

IUPAC4-(3,5-dimethylphenyl)-6-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxamide
SMILESCc1cc(C)cc(-c2nn(-c3cc(N4CCC(O)C4)ccc3C(F)(F)F)c(=O)c3c2CCN3C(N)=O)c1
InChIInChI=1S/C26H26F3N5O3/c1-14-9-15(2)11-16(10-14)22-19-6-8-33(25(30)37)23(19)24(36)34(31-22)21-12-17(32-7-5-18(35)13-32)3-4-20(21)26(27,28)29/h3-4,9-12,18,35H,5-8,13H2,1-2H3,(H2,30,37)
InChIKeyXNUNMIMFBAUQDN-UHFFFAOYSA-N
MW513.52 g/mol
LogP3.55
Rot. Bonds3

About 4-(3,5-dimethylphenyl)-6-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxamide

4-(3,5-dimethylphenyl)-6-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxamide (PubChem CID 69161356) has the molecular formula C26H26F3N5O3 and a molecular weight of 513.52 g/mol. Its IUPAC name is 4-(3,5-dimethylphenyl)-6-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxamide.

Molecular Properties

Compound Name4-(3,5-dimethylphenyl)-6-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxamide
PubChem CID69161356
Molecular FormulaC26H26F3N5O3
Molecular Weight513.52 g/mol
Exact Mass513.20
IUPAC Name4-(3,5-dimethylphenyl)-6-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxamide
SMILESCc1cc(C)cc(-c2nn(-c3cc(N4CCC(O)C4)ccc3C(F)(F)F)c(=O)c3c2CCN3C(N)=O)c1
InChIInChI=1S/C26H26F3N5O3/c1-14-9-15(2)11-16(10-14)22-19-6-8-33(25(30)37)23(19)24(36)34(31-22)21-12-17(32-7-5-18(35)13-32)3-4-20(21)26(27,28)29/h3-4,9-12,18,35H,5-8,13H2,1-2H3,(H2,30,37)
InChIKeyXNUNMIMFBAUQDN-UHFFFAOYSA-N
XLogP3.55
TPSA104.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.52
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-(3,5-dimethylphenyl)-6-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylphenyl)-6-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxamide?
The IUPAC name of 4-(3,5-dimethylphenyl)-6-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxamide (CID 69161356) is 4-(3,5-dimethylphenyl)-6-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxamide.
What is the SMILES notation for 4-(3,5-dimethylphenyl)-6-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxamide?
The canonical SMILES for 4-(3,5-dimethylphenyl)-6-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxamide is Cc1cc(C)cc(-c2nn(-c3cc(N4CCC(O)C4)ccc3C(F)(F)F)c(=O)c3c2CCN3C(N)=O)c1.
What is the InChIKey of 4-(3,5-dimethylphenyl)-6-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxamide?
The InChIKey is XNUNMIMFBAUQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O3/c1-14-9-15(2)11-16(10-14)22-19-6-8-33(25(30)37)23(19)24(36)34(31-22)21-12-17(32-7-5-18(35)13-32)3-4-20(21)26(27,28)29/h3-4,9-12,18,35H,5-8,13H2,1-2H3,(H2,30,37).
What are the key properties of 4-(3,5-dimethylphenyl)-6-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxamide?
4-(3,5-dimethylphenyl)-6-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxamide has a molecular weight of 513.52 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylphenyl)-6-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxamide is sourced from PubChem (CID 69161356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).