3-[6-fluoro-4-methylidene-7-(4-methylpiperazin-1-yl)-1-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]quinolin-3-yl]-5-(1-phenylcyclopropyl)-1,2,4-oxadiazole

C36H33F4N5O — CID 89320453

IUPAC3-[6-fluoro-4-methylidene-7-(4-methylpiperazin-1-yl)-1-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]quinolin-3-yl]-5-(1-phenylcyclopropyl)-1,2,4-oxadiazole
SMILESC=C1C(c2noc(C3(c4ccccc4)CC3)n2)=CN(C2(c3ccc(C(F)(F)F)cc3)CC2)c2cc(N3CCN(C)CC3)c(F)cc21
InChIInChI=1S/C36H33F4N5O/c1-23-27-20-29(37)31(44-18-16-43(2)17-19-44)21-30(27)45(35(14-15-35)25-8-10-26(11-9-25)36(38,39)40)22-28(23)32-41-33(46-42-32)34(12-13-34)24-6-4-3-5-7-24/h3-11,20-22H,1,12-19H2,2H3
InChIKeyZCFJBWQLBGWRNW-UHFFFAOYSA-N
MW627.69 g/mol
LogP7.62
Rot. Bonds6

About 3-[6-fluoro-4-methylidene-7-(4-methylpiperazin-1-yl)-1-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]quinolin-3-yl]-5-(1-phenylcyclopropyl)-1,2,4-oxadiazole

3-[6-fluoro-4-methylidene-7-(4-methylpiperazin-1-yl)-1-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]quinolin-3-yl]-5-(1-phenylcyclopropyl)-1,2,4-oxadiazole (PubChem CID 89320453) has the molecular formula C36H33F4N5O and a molecular weight of 627.69 g/mol. Its IUPAC name is 3-[6-fluoro-4-methylidene-7-(4-methylpiperazin-1-yl)-1-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]quinolin-3-yl]-5-(1-phenylcyclopropyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[6-fluoro-4-methylidene-7-(4-methylpiperazin-1-yl)-1-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]quinolin-3-yl]-5-(1-phenylcyclopropyl)-1,2,4-oxadiazole
PubChem CID89320453
Molecular FormulaC36H33F4N5O
Molecular Weight627.69 g/mol
Exact Mass627.26
IUPAC Name3-[6-fluoro-4-methylidene-7-(4-methylpiperazin-1-yl)-1-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]quinolin-3-yl]-5-(1-phenylcyclopropyl)-1,2,4-oxadiazole
SMILESC=C1C(c2noc(C3(c4ccccc4)CC3)n2)=CN(C2(c3ccc(C(F)(F)F)cc3)CC2)c2cc(N3CCN(C)CC3)c(F)cc21
InChIInChI=1S/C36H33F4N5O/c1-23-27-20-29(37)31(44-18-16-43(2)17-19-44)21-30(27)45(35(14-15-35)25-8-10-26(11-9-25)36(38,39)40)22-28(23)32-41-33(46-42-32)34(12-13-34)24-6-4-3-5-7-24/h3-11,20-22H,1,12-19H2,2H3
InChIKeyZCFJBWQLBGWRNW-UHFFFAOYSA-N
XLogP7.62
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.69
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-fluoro-4-methylidene-7-(4-methylpiperazin-1-yl)-1-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]quinolin-3-yl]-5-(1-phenylcyclopropyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[6-fluoro-4-methylidene-7-(4-methylpiperazin-1-yl)-1-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]quinolin-3-yl]-5-(1-phenylcyclopropyl)-1,2,4-oxadiazole (CID 89320453) is 3-[6-fluoro-4-methylidene-7-(4-methylpiperazin-1-yl)-1-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]quinolin-3-yl]-5-(1-phenylcyclopropyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[6-fluoro-4-methylidene-7-(4-methylpiperazin-1-yl)-1-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]quinolin-3-yl]-5-(1-phenylcyclopropyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[6-fluoro-4-methylidene-7-(4-methylpiperazin-1-yl)-1-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]quinolin-3-yl]-5-(1-phenylcyclopropyl)-1,2,4-oxadiazole is C=C1C(c2noc(C3(c4ccccc4)CC3)n2)=CN(C2(c3ccc(C(F)(F)F)cc3)CC2)c2cc(N3CCN(C)CC3)c(F)cc21.
What is the InChIKey of 3-[6-fluoro-4-methylidene-7-(4-methylpiperazin-1-yl)-1-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]quinolin-3-yl]-5-(1-phenylcyclopropyl)-1,2,4-oxadiazole?
The InChIKey is ZCFJBWQLBGWRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33F4N5O/c1-23-27-20-29(37)31(44-18-16-43(2)17-19-44)21-30(27)45(35(14-15-35)25-8-10-26(11-9-25)36(38,39)40)22-28(23)32-41-33(46-42-32)34(12-13-34)24-6-4-3-5-7-24/h3-11,20-22H,1,12-19H2,2H3.
What are the key properties of 3-[6-fluoro-4-methylidene-7-(4-methylpiperazin-1-yl)-1-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]quinolin-3-yl]-5-(1-phenylcyclopropyl)-1,2,4-oxadiazole?
3-[6-fluoro-4-methylidene-7-(4-methylpiperazin-1-yl)-1-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]quinolin-3-yl]-5-(1-phenylcyclopropyl)-1,2,4-oxadiazole has a molecular weight of 627.69 g/mol, XLogP of 7.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-fluoro-4-methylidene-7-(4-methylpiperazin-1-yl)-1-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]quinolin-3-yl]-5-(1-phenylcyclopropyl)-1,2,4-oxadiazole is sourced from PubChem (CID 89320453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).