6-tert-butyl-2-[[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-yl]methyl]pyridazin-3-one

C17H22F3N5O2 — CID 126924005

IUPAC6-tert-butyl-2-[[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-yl]methyl]pyridazin-3-one
SMILESCC(C)(C)c1ccc(=O)n(CC2CCCN2Cc2nnc(C(F)(F)F)o2)n1
InChIInChI=1S/C17H22F3N5O2/c1-16(2,3)12-6-7-14(26)25(23-12)9-11-5-4-8-24(11)10-13-21-22-15(27-13)17(18,19)20/h6-7,11H,4-5,8-10H2,1-3H3
InChIKeyPAEQICZQQFIJDC-UHFFFAOYSA-N
MW385.39 g/mol
LogP2.61
Rot. Bonds4

About 6-tert-butyl-2-[[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-yl]methyl]pyridazin-3-one

6-tert-butyl-2-[[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-yl]methyl]pyridazin-3-one (PubChem CID 126924005) has the molecular formula C17H22F3N5O2 and a molecular weight of 385.39 g/mol. Its IUPAC name is 6-tert-butyl-2-[[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-yl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-tert-butyl-2-[[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-yl]methyl]pyridazin-3-one
PubChem CID126924005
Molecular FormulaC17H22F3N5O2
Molecular Weight385.39 g/mol
Exact Mass385.17
IUPAC Name6-tert-butyl-2-[[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-yl]methyl]pyridazin-3-one
SMILESCC(C)(C)c1ccc(=O)n(CC2CCCN2Cc2nnc(C(F)(F)F)o2)n1
InChIInChI=1S/C17H22F3N5O2/c1-16(2,3)12-6-7-14(26)25(23-12)9-11-5-4-8-24(11)10-13-21-22-15(27-13)17(18,19)20/h6-7,11H,4-5,8-10H2,1-3H3
InChIKeyPAEQICZQQFIJDC-UHFFFAOYSA-N
XLogP2.61
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-tert-butyl-2-[[1-(1,3,4-oxadiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]pyridazin-3-one
CID 126924065
6-tert-butyl-2-[2-[4-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethyl]pyridazin-3-one
CID 126914087
6-tert-butyl-2-[[1-[(5-methyl-1,2-oxazol-4-yl)methyl]pyrrolidin-2-yl]methyl]pyridazin-3-one
CID 126923955
6-tert-butyl-2-[[1-[(2-methyltriazol-4-yl)methyl]pyrrolidin-2-yl]methyl]pyridazin-3-one
CID 126924010
6-tert-butyl-2-[[1-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]methyl]pyridazin-3-one
CID 126924003
6-tert-butyl-2-[[1-(2-pyrrolidin-1-ylethyl)pyrrolidin-2-yl]methyl]pyridazin-3-one
CID 126923941
6-tert-butyl-2-[[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidin-2-yl]methyl]pyridazin-3-one
CID 126924070
6-tert-butyl-2-[[1-[(1-hydroxycyclopentyl)methyl]pyrrolidin-2-yl]methyl]pyridazin-3-one
CID 126924175
6-tert-butyl-2-[[1-[(1-methyl-2-oxo-4-pyridinyl)methyl]pyrrolidin-2-yl]methyl]pyridazin-3-one
CID 126924053
6-tert-butyl-2-[[1-[2-(triazol-1-yl)ethyl]pyrrolidin-2-yl]methyl]pyridazin-3-one
CID 126924066
6-tert-butyl-2-[[1-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-2-yl]methyl]pyridazin-3-one
CID 126924061
6-tert-butyl-2-[[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylmethyl)pyrrolidin-2-yl]methyl]pyridazin-3-one
CID 126924017

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-yl]methyl]pyridazin-3-one?
The IUPAC name of 6-tert-butyl-2-[[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-yl]methyl]pyridazin-3-one (CID 126924005) is 6-tert-butyl-2-[[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-yl]methyl]pyridazin-3-one.
What is the SMILES notation for 6-tert-butyl-2-[[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-yl]methyl]pyridazin-3-one?
The canonical SMILES for 6-tert-butyl-2-[[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-yl]methyl]pyridazin-3-one is CC(C)(C)c1ccc(=O)n(CC2CCCN2Cc2nnc(C(F)(F)F)o2)n1.
What is the InChIKey of 6-tert-butyl-2-[[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-yl]methyl]pyridazin-3-one?
The InChIKey is PAEQICZQQFIJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N5O2/c1-16(2,3)12-6-7-14(26)25(23-12)9-11-5-4-8-24(11)10-13-21-22-15(27-13)17(18,19)20/h6-7,11H,4-5,8-10H2,1-3H3.
What are the key properties of 6-tert-butyl-2-[[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-yl]methyl]pyridazin-3-one?
6-tert-butyl-2-[[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-yl]methyl]pyridazin-3-one has a molecular weight of 385.39 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-yl]methyl]pyridazin-3-one is sourced from PubChem (CID 126924005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).