tert-butyl 4-[[3-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]-methylamino]piperidine-1-carboxylate;ethane;(E)-2-fluorobut-2-ene

C36H45F3N6O4 — CID 143623715

IUPACtert-butyl 4-[[3-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]-methylamino]piperidine-1-carboxylate;ethane;(E)-2-fluorobut-2-ene
SMILESC/C=C(\C)F.CC.CN(c1nc(-c2cccc(Cn3nc(-c4cc(F)cc(F)c4)ccc3=O)c2)no1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C30H32F2N6O4.C4H7F.C2H6/c1-30(2,3)41-29(40)37-12-10-24(11-13-37)36(4)28-33-27(35-42-28)20-7-5-6-19(14-20)18-38-26(39)9-8-25(34-38)21-15-22(31)17-23(32)16-21;1-3-4(2)5;1-2/h5-9,14-17,24H,10-13,18H2,1-4H3;3H,1-2H3;1-2H3/b;4-3+;
InChIKeyCCKOERVRPNXJIN-ITDJAWRYSA-N
MW682.79 g/mol
LogP8.03
Rot. Bonds6

About tert-butyl 4-[[3-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]-methylamino]piperidine-1-carboxylate;ethane;(E)-2-fluorobut-2-ene

tert-butyl 4-[[3-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]-methylamino]piperidine-1-carboxylate;ethane;(E)-2-fluorobut-2-ene (PubChem CID 143623715) has the molecular formula C36H45F3N6O4 and a molecular weight of 682.79 g/mol. Its IUPAC name is tert-butyl 4-[[3-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]-methylamino]piperidine-1-carboxylate;ethane;(E)-2-fluorobut-2-ene.

Molecular Properties

Compound Nametert-butyl 4-[[3-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]-methylamino]piperidine-1-carboxylate;ethane;(E)-2-fluorobut-2-ene
PubChem CID143623715
Molecular FormulaC36H45F3N6O4
Molecular Weight682.79 g/mol
Exact Mass682.35
IUPAC Nametert-butyl 4-[[3-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]-methylamino]piperidine-1-carboxylate;ethane;(E)-2-fluorobut-2-ene
SMILESC/C=C(\C)F.CC.CN(c1nc(-c2cccc(Cn3nc(-c4cc(F)cc(F)c4)ccc3=O)c2)no1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C30H32F2N6O4.C4H7F.C2H6/c1-30(2,3)41-29(40)37-12-10-24(11-13-37)36(4)28-33-27(35-42-28)20-7-5-6-19(14-20)18-38-26(39)9-8-25(34-38)21-15-22(31)17-23(32)16-21;1-3-4(2)5;1-2/h5-9,14-17,24H,10-13,18H2,1-4H3;3H,1-2H3;1-2H3/b;4-3+;
InChIKeyCCKOERVRPNXJIN-ITDJAWRYSA-N
XLogP8.03
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.79
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[[3-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]-methylamino]piperidine-1-carboxylate;ethane;(E)-2-fluorobut-2-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(3,5-difluorophenyl)-2-[[3-[5-[(dimethylamino)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyridazin-3-one
CID 24830121
2-[[3-[5-(butylamino)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-6-(3,5-difluorophenyl)pyridazin-3-one;ethane
CID 143623684
tert-butyl 4-[[2-[3-[[3-(3-carbamoylphenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate
CID 58477522
6-(4-fluorophenyl)-2-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]pyridazin-3-one
CID 24829949
6-(3,5-difluorophenyl)-2-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]pyridazin-3-one
CID 24830125
tert-butyl formate;3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]-N-(2-oxo-2-piperidin-4-ylethyl)benzamide
CID 174689515
ethyl 2-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidine-5-carboxylate
CID 25173290
2-[(3-aminophenyl)methyl]-6-(3,5-difluorophenyl)pyridazin-3-one;ethane
CID 143480951
6-(3,5-difluorophenyl)-2-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one
CID 59484948
[amino-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]methylidene]azanium
CID 59484841
6-(3,5-difluorophenyl)-2-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]pyridazin-3-one
CID 59534559
2-[[3-[5-(4-propan-2-ylpiperazin-1-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-6-(3,4,5-trifluorophenyl)pyridazin-3-one
CID 59534573

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]-methylamino]piperidine-1-carboxylate;ethane;(E)-2-fluorobut-2-ene?
The IUPAC name of tert-butyl 4-[[3-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]-methylamino]piperidine-1-carboxylate;ethane;(E)-2-fluorobut-2-ene (CID 143623715) is tert-butyl 4-[[3-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]-methylamino]piperidine-1-carboxylate;ethane;(E)-2-fluorobut-2-ene.
What is the SMILES notation for tert-butyl 4-[[3-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]-methylamino]piperidine-1-carboxylate;ethane;(E)-2-fluorobut-2-ene?
The canonical SMILES for tert-butyl 4-[[3-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]-methylamino]piperidine-1-carboxylate;ethane;(E)-2-fluorobut-2-ene is C/C=C(\C)F.CC.CN(c1nc(-c2cccc(Cn3nc(-c4cc(F)cc(F)c4)ccc3=O)c2)no1)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[3-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]-methylamino]piperidine-1-carboxylate;ethane;(E)-2-fluorobut-2-ene?
The InChIKey is CCKOERVRPNXJIN-ITDJAWRYSA-N. The full InChI is InChI=1S/C30H32F2N6O4.C4H7F.C2H6/c1-30(2,3)41-29(40)37-12-10-24(11-13-37)36(4)28-33-27(35-42-28)20-7-5-6-19(14-20)18-38-26(39)9-8-25(34-38)21-15-22(31)17-23(32)16-21;1-3-4(2)5;1-2/h5-9,14-17,24H,10-13,18H2,1-4H3;3H,1-2H3;1-2H3/b;4-3+;.
What are the key properties of tert-butyl 4-[[3-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]-methylamino]piperidine-1-carboxylate;ethane;(E)-2-fluorobut-2-ene?
tert-butyl 4-[[3-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]-methylamino]piperidine-1-carboxylate;ethane;(E)-2-fluorobut-2-ene has a molecular weight of 682.79 g/mol, XLogP of 8.03, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]-methylamino]piperidine-1-carboxylate;ethane;(E)-2-fluorobut-2-ene is sourced from PubChem (CID 143623715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).