2-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-6-(3-methoxyphenyl)-4-(propan-2-ylamino)pyridazin-3-one

C25H27F3N4O3 — CID 69161344

IUPAC2-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-6-(3-methoxyphenyl)-4-(propan-2-ylamino)pyridazin-3-one
SMILESCOc1cccc(-c2cc(NC(C)C)c(=O)n(-c3cc(N4CCC(O)C4)ccc3C(F)(F)F)n2)c1
InChIInChI=1S/C25H27F3N4O3/c1-15(2)29-22-13-21(16-5-4-6-19(11-16)35-3)30-32(24(22)34)23-12-17(31-10-9-18(33)14-31)7-8-20(23)25(26,27)28/h4-8,11-13,15,18,29,33H,9-10,14H2,1-3H3
InChIKeyPEHQGJXYELIPPP-UHFFFAOYSA-N
MW488.51 g/mol
LogP4.32
Rot. Bonds6

About 2-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-6-(3-methoxyphenyl)-4-(propan-2-ylamino)pyridazin-3-one

2-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-6-(3-methoxyphenyl)-4-(propan-2-ylamino)pyridazin-3-one (PubChem CID 69161344) has the molecular formula C25H27F3N4O3 and a molecular weight of 488.51 g/mol. Its IUPAC name is 2-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-6-(3-methoxyphenyl)-4-(propan-2-ylamino)pyridazin-3-one.

Molecular Properties

Compound Name2-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-6-(3-methoxyphenyl)-4-(propan-2-ylamino)pyridazin-3-one
PubChem CID69161344
Molecular FormulaC25H27F3N4O3
Molecular Weight488.51 g/mol
Exact Mass488.20
IUPAC Name2-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-6-(3-methoxyphenyl)-4-(propan-2-ylamino)pyridazin-3-one
SMILESCOc1cccc(-c2cc(NC(C)C)c(=O)n(-c3cc(N4CCC(O)C4)ccc3C(F)(F)F)n2)c1
InChIInChI=1S/C25H27F3N4O3/c1-15(2)29-22-13-21(16-5-4-6-19(11-16)35-3)30-32(24(22)34)23-12-17(31-10-9-18(33)14-31)7-8-20(23)25(26,27)28/h4-8,11-13,15,18,29,33H,9-10,14H2,1-3H3
InChIKeyPEHQGJXYELIPPP-UHFFFAOYSA-N
XLogP4.32
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.51
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-6-(3-methoxyphenyl)-4-(propan-2-ylamino)pyridazin-3-one?
The IUPAC name of 2-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-6-(3-methoxyphenyl)-4-(propan-2-ylamino)pyridazin-3-one (CID 69161344) is 2-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-6-(3-methoxyphenyl)-4-(propan-2-ylamino)pyridazin-3-one.
What is the SMILES notation for 2-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-6-(3-methoxyphenyl)-4-(propan-2-ylamino)pyridazin-3-one?
The canonical SMILES for 2-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-6-(3-methoxyphenyl)-4-(propan-2-ylamino)pyridazin-3-one is COc1cccc(-c2cc(NC(C)C)c(=O)n(-c3cc(N4CCC(O)C4)ccc3C(F)(F)F)n2)c1.
What is the InChIKey of 2-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-6-(3-methoxyphenyl)-4-(propan-2-ylamino)pyridazin-3-one?
The InChIKey is PEHQGJXYELIPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O3/c1-15(2)29-22-13-21(16-5-4-6-19(11-16)35-3)30-32(24(22)34)23-12-17(31-10-9-18(33)14-31)7-8-20(23)25(26,27)28/h4-8,11-13,15,18,29,33H,9-10,14H2,1-3H3.
What are the key properties of 2-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-6-(3-methoxyphenyl)-4-(propan-2-ylamino)pyridazin-3-one?
2-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-6-(3-methoxyphenyl)-4-(propan-2-ylamino)pyridazin-3-one has a molecular weight of 488.51 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-6-(3-methoxyphenyl)-4-(propan-2-ylamino)pyridazin-3-one is sourced from PubChem (CID 69161344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).