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

C27H21F3N4O4 — CID 11398307

IUPACN-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1-methylindazol-3-yl]-3-(trifluoromethyl)benzamide
SMILESCOc1cc2nccc(Oc3ccc4c(NC(=O)c5cccc(C(F)(F)F)c5)nn(C)c4c3)c2cc1OC
InChIInChI=1S/C27H21F3N4O4/c1-34-21-12-17(38-22-9-10-31-20-14-24(37-3)23(36-2)13-19(20)22)7-8-18(21)25(33-34)32-26(35)15-5-4-6-16(11-15)27(28,29)30/h4-14H,1-3H3,(H,32,33,35)
InChIKeyVCBGNDQGKNIBBK-UHFFFAOYSA-N
MW522.48 g/mol
LogP6.20
Rot. Bonds6

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

N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1-methylindazol-3-yl]-3-(trifluoromethyl)benzamide (PubChem CID 11398307) has the molecular formula C27H21F3N4O4 and a molecular weight of 522.48 g/mol. Its IUPAC name is N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1-methylindazol-3-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1-methylindazol-3-yl]-3-(trifluoromethyl)benzamide
PubChem CID11398307
Molecular FormulaC27H21F3N4O4
Molecular Weight522.48 g/mol
Exact Mass522.15
IUPAC NameN-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1-methylindazol-3-yl]-3-(trifluoromethyl)benzamide
SMILESCOc1cc2nccc(Oc3ccc4c(NC(=O)c5cccc(C(F)(F)F)c5)nn(C)c4c3)c2cc1OC
InChIInChI=1S/C27H21F3N4O4/c1-34-21-12-17(38-22-9-10-31-20-14-24(37-3)23(36-2)13-19(20)22)7-8-18(21)25(33-34)32-26(35)15-5-4-6-16(11-15)27(28,29)30/h4-14H,1-3H3,(H,32,33,35)
InChIKeyVCBGNDQGKNIBBK-UHFFFAOYSA-N
XLogP6.20
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.48
LogP ≤ 56.20
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-(trifluoromethyl)benzamide?
The IUPAC name of N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1-methylindazol-3-yl]-3-(trifluoromethyl)benzamide (CID 11398307) is N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1-methylindazol-3-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1-methylindazol-3-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1-methylindazol-3-yl]-3-(trifluoromethyl)benzamide is COc1cc2nccc(Oc3ccc4c(NC(=O)c5cccc(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-(trifluoromethyl)benzamide?
The InChIKey is VCBGNDQGKNIBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N4O4/c1-34-21-12-17(38-22-9-10-31-20-14-24(37-3)23(36-2)13-19(20)22)7-8-18(21)25(33-34)32-26(35)15-5-4-6-16(11-15)27(28,29)30/h4-14H,1-3H3,(H,32,33,35).
What are the key properties of N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1-methylindazol-3-yl]-3-(trifluoromethyl)benzamide?
N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1-methylindazol-3-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 522.48 g/mol, XLogP of 6.20, 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-(trifluoromethyl)benzamide is sourced from PubChem (CID 11398307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).