5-(6,7-dimethoxyquinazolin-4-yl)oxy-4-fluoro-2-methyl-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide

C27H20F4N4O4 — CID 90342547

IUPAC5-(6,7-dimethoxyquinazolin-4-yl)oxy-4-fluoro-2-methyl-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
SMILESCOc1cc2ncnc(Oc3ccc4c(cc(C)n4C(=O)Nc4cccc(C(F)(F)F)c4)c3F)c2cc1OC
InChIInChI=1S/C27H20F4N4O4/c1-14-9-18-20(35(14)26(36)34-16-6-4-5-15(10-16)27(29,30)31)7-8-21(24(18)28)39-25-17-11-22(37-2)23(38-3)12-19(17)32-13-33-25/h4-13H,1-3H3,(H,34,36)
InChIKeyQMFYSZLUCMSLLL-UHFFFAOYSA-N
MW540.47 g/mol
LogP6.94
Rot. Bonds5

About 5-(6,7-dimethoxyquinazolin-4-yl)oxy-4-fluoro-2-methyl-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide

5-(6,7-dimethoxyquinazolin-4-yl)oxy-4-fluoro-2-methyl-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide (PubChem CID 90342547) has the molecular formula C27H20F4N4O4 and a molecular weight of 540.47 g/mol. Its IUPAC name is 5-(6,7-dimethoxyquinazolin-4-yl)oxy-4-fluoro-2-methyl-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide.

Molecular Properties

Compound Name5-(6,7-dimethoxyquinazolin-4-yl)oxy-4-fluoro-2-methyl-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
PubChem CID90342547
Molecular FormulaC27H20F4N4O4
Molecular Weight540.47 g/mol
Exact Mass540.14
IUPAC Name5-(6,7-dimethoxyquinazolin-4-yl)oxy-4-fluoro-2-methyl-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
SMILESCOc1cc2ncnc(Oc3ccc4c(cc(C)n4C(=O)Nc4cccc(C(F)(F)F)c4)c3F)c2cc1OC
InChIInChI=1S/C27H20F4N4O4/c1-14-9-18-20(35(14)26(36)34-16-6-4-5-15(10-16)27(29,30)31)7-8-21(24(18)28)39-25-17-11-22(37-2)23(38-3)12-19(17)32-13-33-25/h4-13H,1-3H3,(H,34,36)
InChIKeyQMFYSZLUCMSLLL-UHFFFAOYSA-N
XLogP6.94
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.47
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(6,7-dimethoxyquinazolin-4-yl)oxy-4-fluoro-2-methyl-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The IUPAC name of 5-(6,7-dimethoxyquinazolin-4-yl)oxy-4-fluoro-2-methyl-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide (CID 90342547) is 5-(6,7-dimethoxyquinazolin-4-yl)oxy-4-fluoro-2-methyl-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide.
What is the SMILES notation for 5-(6,7-dimethoxyquinazolin-4-yl)oxy-4-fluoro-2-methyl-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The canonical SMILES for 5-(6,7-dimethoxyquinazolin-4-yl)oxy-4-fluoro-2-methyl-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide is COc1cc2ncnc(Oc3ccc4c(cc(C)n4C(=O)Nc4cccc(C(F)(F)F)c4)c3F)c2cc1OC.
What is the InChIKey of 5-(6,7-dimethoxyquinazolin-4-yl)oxy-4-fluoro-2-methyl-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The InChIKey is QMFYSZLUCMSLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F4N4O4/c1-14-9-18-20(35(14)26(36)34-16-6-4-5-15(10-16)27(29,30)31)7-8-21(24(18)28)39-25-17-11-22(37-2)23(38-3)12-19(17)32-13-33-25/h4-13H,1-3H3,(H,34,36).
What are the key properties of 5-(6,7-dimethoxyquinazolin-4-yl)oxy-4-fluoro-2-methyl-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide?
5-(6,7-dimethoxyquinazolin-4-yl)oxy-4-fluoro-2-methyl-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide has a molecular weight of 540.47 g/mol, XLogP of 6.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6,7-dimethoxyquinazolin-4-yl)oxy-4-fluoro-2-methyl-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide is sourced from PubChem (CID 90342547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).