3-[2,4-bis[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)phenyl]propan-1-amine

C36H44F3N9O2 — CID 67435470

IUPAC3-[2,4-bis[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)phenyl]propan-1-amine
SMILESCCn1nc(-c2nc(-c3cc(-c4noc(-c5nn(CC)c6c5CCC(C)(C)C6)n4)c(C(F)(F)F)cc3CCCN)no2)c2c1CC(C)(C)CC2
InChIInChI=1S/C36H44F3N9O2/c1-7-47-26-18-34(3,4)13-11-21(26)28(43-47)32-41-30(45-49-32)23-17-24(25(36(37,38)39)16-20(23)10-9-15-40)31-42-33(50-46-31)29-22-12-14-35(5,6)19-27(22)48(8-2)44-29/h16-17H,7-15,18-19,40H2,1-6H3
InChIKeyMGUXDCKKCQLVKD-UHFFFAOYSA-N
MW691.80 g/mol
LogP7.49
Rot. Bonds9

About 3-[2,4-bis[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)phenyl]propan-1-amine

3-[2,4-bis[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)phenyl]propan-1-amine (PubChem CID 67435470) has the molecular formula C36H44F3N9O2 and a molecular weight of 691.80 g/mol. Its IUPAC name is 3-[2,4-bis[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)phenyl]propan-1-amine.

Molecular Properties

Compound Name3-[2,4-bis[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)phenyl]propan-1-amine
PubChem CID67435470
Molecular FormulaC36H44F3N9O2
Molecular Weight691.80 g/mol
Exact Mass691.36
IUPAC Name3-[2,4-bis[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)phenyl]propan-1-amine
SMILESCCn1nc(-c2nc(-c3cc(-c4noc(-c5nn(CC)c6c5CCC(C)(C)C6)n4)c(C(F)(F)F)cc3CCCN)no2)c2c1CC(C)(C)CC2
InChIInChI=1S/C36H44F3N9O2/c1-7-47-26-18-34(3,4)13-11-21(26)28(43-47)32-41-30(45-49-32)23-17-24(25(36(37,38)39)16-20(23)10-9-15-40)31-42-33(50-46-31)29-22-12-14-35(5,6)19-27(22)48(8-2)44-29/h16-17H,7-15,18-19,40H2,1-6H3
InChIKeyMGUXDCKKCQLVKD-UHFFFAOYSA-N
XLogP7.49
TPSA139.50 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500691.80
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 3-[2,4-bis[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)phenyl]propan-1-amine with MolForge

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Related Compounds

2-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]ethanamine
CID 46238839
2-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]ethanamine
CID 58559097
2-[4-[3-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-5-yl]-3-methylphenyl]ethanamine
CID 58559227
3-[3-ethyl-5-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-2-pyridinyl]propanoic acid
CID 46239443
3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]propane-1,2-diol
CID 58559290
3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]propanoic acid
CID 58559218
methyl 3-cyclopropyl-4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]benzoate
CID 58559173
3-[[3-ethyl-5-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-2-pyridinyl]oxy]propylcarbamic acid
CID 67420587
2-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde
CID 58559068
5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,2,4-oxadiazole
CID 58559179
methyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]propanoate
CID 58559100
ethyl 4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]cyclohexa-2,4-diene-1-carboxylate
CID 70882691

Frequently Asked Questions

What is the IUPAC name of 3-[2,4-bis[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)phenyl]propan-1-amine?
The IUPAC name of 3-[2,4-bis[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)phenyl]propan-1-amine (CID 67435470) is 3-[2,4-bis[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)phenyl]propan-1-amine.
What is the SMILES notation for 3-[2,4-bis[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)phenyl]propan-1-amine?
The canonical SMILES for 3-[2,4-bis[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)phenyl]propan-1-amine is CCn1nc(-c2nc(-c3cc(-c4noc(-c5nn(CC)c6c5CCC(C)(C)C6)n4)c(C(F)(F)F)cc3CCCN)no2)c2c1CC(C)(C)CC2.
What is the InChIKey of 3-[2,4-bis[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)phenyl]propan-1-amine?
The InChIKey is MGUXDCKKCQLVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44F3N9O2/c1-7-47-26-18-34(3,4)13-11-21(26)28(43-47)32-41-30(45-49-32)23-17-24(25(36(37,38)39)16-20(23)10-9-15-40)31-42-33(50-46-31)29-22-12-14-35(5,6)19-27(22)48(8-2)44-29/h16-17H,7-15,18-19,40H2,1-6H3.
What are the key properties of 3-[2,4-bis[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)phenyl]propan-1-amine?
3-[2,4-bis[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)phenyl]propan-1-amine has a molecular weight of 691.80 g/mol, XLogP of 7.49, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-bis[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)phenyl]propan-1-amine is sourced from PubChem (CID 67435470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).