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

C27H20F4N4O2 — CID 90352346

IUPAC5-(6,7-dimethylquinazolin-4-yl)oxy-4-fluoro-2-methyl-N-[2-(trifluoromethyl)phenyl]indole-1-carboxamide
SMILESCc1cc2ncnc(Oc3ccc4c(cc(C)n4C(=O)Nc4ccccc4C(F)(F)F)c3F)c2cc1C
InChIInChI=1S/C27H20F4N4O2/c1-14-10-17-21(11-15(14)2)32-13-33-25(17)37-23-9-8-22-18(24(23)28)12-16(3)35(22)26(36)34-20-7-5-4-6-19(20)27(29,30)31/h4-13H,1-3H3,(H,34,36)
InChIKeyLEKFTFCDJYJMGH-UHFFFAOYSA-N
MW508.48 g/mol
LogP7.54
Rot. Bonds3

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

5-(6,7-dimethylquinazolin-4-yl)oxy-4-fluoro-2-methyl-N-[2-(trifluoromethyl)phenyl]indole-1-carboxamide (PubChem CID 90352346) has the molecular formula C27H20F4N4O2 and a molecular weight of 508.48 g/mol. Its IUPAC name is 5-(6,7-dimethylquinazolin-4-yl)oxy-4-fluoro-2-methyl-N-[2-(trifluoromethyl)phenyl]indole-1-carboxamide.

Molecular Properties

Compound Name5-(6,7-dimethylquinazolin-4-yl)oxy-4-fluoro-2-methyl-N-[2-(trifluoromethyl)phenyl]indole-1-carboxamide
PubChem CID90352346
Molecular FormulaC27H20F4N4O2
Molecular Weight508.48 g/mol
Exact Mass508.15
IUPAC Name5-(6,7-dimethylquinazolin-4-yl)oxy-4-fluoro-2-methyl-N-[2-(trifluoromethyl)phenyl]indole-1-carboxamide
SMILESCc1cc2ncnc(Oc3ccc4c(cc(C)n4C(=O)Nc4ccccc4C(F)(F)F)c3F)c2cc1C
InChIInChI=1S/C27H20F4N4O2/c1-14-10-17-21(11-15(14)2)32-13-33-25(17)37-23-9-8-22-18(24(23)28)12-16(3)35(22)26(36)34-20-7-5-4-6-19(20)27(29,30)31/h4-13H,1-3H3,(H,34,36)
InChIKeyLEKFTFCDJYJMGH-UHFFFAOYSA-N
XLogP7.54
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.48
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(6,7-dimethylquinazolin-4-yl)oxy-4-fluoro-2-methyl-N-[2-(trifluoromethyl)phenyl]indole-1-carboxamide?
The IUPAC name of 5-(6,7-dimethylquinazolin-4-yl)oxy-4-fluoro-2-methyl-N-[2-(trifluoromethyl)phenyl]indole-1-carboxamide (CID 90352346) is 5-(6,7-dimethylquinazolin-4-yl)oxy-4-fluoro-2-methyl-N-[2-(trifluoromethyl)phenyl]indole-1-carboxamide.
What is the SMILES notation for 5-(6,7-dimethylquinazolin-4-yl)oxy-4-fluoro-2-methyl-N-[2-(trifluoromethyl)phenyl]indole-1-carboxamide?
The canonical SMILES for 5-(6,7-dimethylquinazolin-4-yl)oxy-4-fluoro-2-methyl-N-[2-(trifluoromethyl)phenyl]indole-1-carboxamide is Cc1cc2ncnc(Oc3ccc4c(cc(C)n4C(=O)Nc4ccccc4C(F)(F)F)c3F)c2cc1C.
What is the InChIKey of 5-(6,7-dimethylquinazolin-4-yl)oxy-4-fluoro-2-methyl-N-[2-(trifluoromethyl)phenyl]indole-1-carboxamide?
The InChIKey is LEKFTFCDJYJMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F4N4O2/c1-14-10-17-21(11-15(14)2)32-13-33-25(17)37-23-9-8-22-18(24(23)28)12-16(3)35(22)26(36)34-20-7-5-4-6-19(20)27(29,30)31/h4-13H,1-3H3,(H,34,36).
What are the key properties of 5-(6,7-dimethylquinazolin-4-yl)oxy-4-fluoro-2-methyl-N-[2-(trifluoromethyl)phenyl]indole-1-carboxamide?
5-(6,7-dimethylquinazolin-4-yl)oxy-4-fluoro-2-methyl-N-[2-(trifluoromethyl)phenyl]indole-1-carboxamide has a molecular weight of 508.48 g/mol, XLogP of 7.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6,7-dimethylquinazolin-4-yl)oxy-4-fluoro-2-methyl-N-[2-(trifluoromethyl)phenyl]indole-1-carboxamide is sourced from PubChem (CID 90352346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).