6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-4-piperidin-1-yl-2-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]pyridazin-3-one

C30H30F3N5O2 — CID 143463062

IUPAC6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-4-piperidin-1-yl-2-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]pyridazin-3-one
SMILESCc1cc(-c2cc(N3CCCCC3)c(=O)n(-c3cc(N4CCCC4)ccc3C(F)(F)F)n2)cc(-c2cnco2)c1
InChIInChI=1S/C30H30F3N5O2/c1-20-13-21(15-22(14-20)28-18-34-19-40-28)25-17-27(37-11-3-2-4-12-37)29(39)38(35-25)26-16-23(36-9-5-6-10-36)7-8-24(26)30(31,32)33/h7-8,13-19H,2-6,9-12H2,1H3
InChIKeyQZDKLAGEUZDANF-UHFFFAOYSA-N
MW549.60 g/mol
LogP6.47
Rot. Bonds5

About 6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-4-piperidin-1-yl-2-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]pyridazin-3-one

6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-4-piperidin-1-yl-2-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]pyridazin-3-one (PubChem CID 143463062) has the molecular formula C30H30F3N5O2 and a molecular weight of 549.60 g/mol. Its IUPAC name is 6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-4-piperidin-1-yl-2-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]pyridazin-3-one.

Molecular Properties

Compound Name6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-4-piperidin-1-yl-2-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]pyridazin-3-one
PubChem CID143463062
Molecular FormulaC30H30F3N5O2
Molecular Weight549.60 g/mol
Exact Mass549.24
IUPAC Name6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-4-piperidin-1-yl-2-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]pyridazin-3-one
SMILESCc1cc(-c2cc(N3CCCCC3)c(=O)n(-c3cc(N4CCCC4)ccc3C(F)(F)F)n2)cc(-c2cnco2)c1
InChIInChI=1S/C30H30F3N5O2/c1-20-13-21(15-22(14-20)28-18-34-19-40-28)25-17-27(37-11-3-2-4-12-37)29(39)38(35-25)26-16-23(36-9-5-6-10-36)7-8-24(26)30(31,32)33/h7-8,13-19H,2-6,9-12H2,1H3
InChIKeyQZDKLAGEUZDANF-UHFFFAOYSA-N
XLogP6.47
TPSA67.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.60
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-4-piperidin-1-yl-2-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]pyridazin-3-one?
The IUPAC name of 6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-4-piperidin-1-yl-2-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]pyridazin-3-one (CID 143463062) is 6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-4-piperidin-1-yl-2-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]pyridazin-3-one.
What is the SMILES notation for 6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-4-piperidin-1-yl-2-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]pyridazin-3-one?
The canonical SMILES for 6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-4-piperidin-1-yl-2-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]pyridazin-3-one is Cc1cc(-c2cc(N3CCCCC3)c(=O)n(-c3cc(N4CCCC4)ccc3C(F)(F)F)n2)cc(-c2cnco2)c1.
What is the InChIKey of 6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-4-piperidin-1-yl-2-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]pyridazin-3-one?
The InChIKey is QZDKLAGEUZDANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N5O2/c1-20-13-21(15-22(14-20)28-18-34-19-40-28)25-17-27(37-11-3-2-4-12-37)29(39)38(35-25)26-16-23(36-9-5-6-10-36)7-8-24(26)30(31,32)33/h7-8,13-19H,2-6,9-12H2,1H3.
What are the key properties of 6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-4-piperidin-1-yl-2-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]pyridazin-3-one?
6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-4-piperidin-1-yl-2-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]pyridazin-3-one has a molecular weight of 549.60 g/mol, XLogP of 6.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-4-piperidin-1-yl-2-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]pyridazin-3-one is sourced from PubChem (CID 143463062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).