N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1-methylindazol-3-yl]-3,5-bis(trifluoromethyl)benzamide

C28H20F6N4O4 — CID 11444696

IUPACN-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1-methylindazol-3-yl]-3,5-bis(trifluoromethyl)benzamide
SMILESCOc1cc2nccc(Oc3ccc4c(NC(=O)c5cc(C(F)(F)F)cc(C(F)(F)F)c5)nn(C)c4c3)c2cc1OC
InChIInChI=1S/C28H20F6N4O4/c1-38-21-11-17(42-22-6-7-35-20-13-24(41-3)23(40-2)12-19(20)22)4-5-18(21)25(37-38)36-26(39)14-8-15(27(29,30)31)10-16(9-14)28(32,33)34/h4-13H,1-3H3,(H,36,37,39)
InChIKeyGHZICDMSGLVSAM-UHFFFAOYSA-N
MW590.48 g/mol
LogP7.22
Rot. Bonds6

About N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1-methylindazol-3-yl]-3,5-bis(trifluoromethyl)benzamide

N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1-methylindazol-3-yl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 11444696) has the molecular formula C28H20F6N4O4 and a molecular weight of 590.48 g/mol. Its IUPAC name is N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1-methylindazol-3-yl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1-methylindazol-3-yl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID11444696
Molecular FormulaC28H20F6N4O4
Molecular Weight590.48 g/mol
Exact Mass590.14
IUPAC NameN-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1-methylindazol-3-yl]-3,5-bis(trifluoromethyl)benzamide
SMILESCOc1cc2nccc(Oc3ccc4c(NC(=O)c5cc(C(F)(F)F)cc(C(F)(F)F)c5)nn(C)c4c3)c2cc1OC
InChIInChI=1S/C28H20F6N4O4/c1-38-21-11-17(42-22-6-7-35-20-13-24(41-3)23(40-2)12-19(20)22)4-5-18(21)25(37-38)36-26(39)14-8-15(27(29,30)31)10-16(9-14)28(32,33)34/h4-13H,1-3H3,(H,36,37,39)
InChIKeyGHZICDMSGLVSAM-UHFFFAOYSA-N
XLogP7.22
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.48
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1-methylindazol-3-yl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1-methylindazol-3-yl]-3,5-bis(trifluoromethyl)benzamide (CID 11444696) is N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1-methylindazol-3-yl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1-methylindazol-3-yl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1-methylindazol-3-yl]-3,5-bis(trifluoromethyl)benzamide is COc1cc2nccc(Oc3ccc4c(NC(=O)c5cc(C(F)(F)F)cc(C(F)(F)F)c5)nn(C)c4c3)c2cc1OC.
What is the InChIKey of N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1-methylindazol-3-yl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is GHZICDMSGLVSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F6N4O4/c1-38-21-11-17(42-22-6-7-35-20-13-24(41-3)23(40-2)12-19(20)22)4-5-18(21)25(37-38)36-26(39)14-8-15(27(29,30)31)10-16(9-14)28(32,33)34/h4-13H,1-3H3,(H,36,37,39).
What are the key properties of N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1-methylindazol-3-yl]-3,5-bis(trifluoromethyl)benzamide?
N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1-methylindazol-3-yl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 590.48 g/mol, XLogP of 7.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1-methylindazol-3-yl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 11444696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).