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

C27H20F4N4O4 — CID 90342714

IUPAC5-(6,7-dimethoxyquinazolin-4-yl)oxy-4-fluoro-2-methyl-N-[2-(trifluoromethyl)phenyl]indole-1-carboxamide
SMILESCOc1cc2ncnc(Oc3ccc4c(cc(C)n4C(=O)Nc4ccccc4C(F)(F)F)c3F)c2cc1OC
InChIInChI=1S/C27H20F4N4O4/c1-14-10-16-20(35(14)26(36)34-18-7-5-4-6-17(18)27(29,30)31)8-9-21(24(16)28)39-25-15-11-22(37-2)23(38-3)12-19(15)32-13-33-25/h4-13H,1-3H3,(H,34,36)
InChIKeyXFNNNBKHXXBNDZ-UHFFFAOYSA-N
MW540.47 g/mol
LogP6.94
Rot. Bonds5

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

5-(6,7-dimethoxyquinazolin-4-yl)oxy-4-fluoro-2-methyl-N-[2-(trifluoromethyl)phenyl]indole-1-carboxamide (PubChem CID 90342714) 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-[2-(trifluoromethyl)phenyl]indole-1-carboxamide.

Molecular Properties

Compound Name5-(6,7-dimethoxyquinazolin-4-yl)oxy-4-fluoro-2-methyl-N-[2-(trifluoromethyl)phenyl]indole-1-carboxamide
PubChem CID90342714
Molecular FormulaC27H20F4N4O4
Molecular Weight540.47 g/mol
Exact Mass540.14
IUPAC Name5-(6,7-dimethoxyquinazolin-4-yl)oxy-4-fluoro-2-methyl-N-[2-(trifluoromethyl)phenyl]indole-1-carboxamide
SMILESCOc1cc2ncnc(Oc3ccc4c(cc(C)n4C(=O)Nc4ccccc4C(F)(F)F)c3F)c2cc1OC
InChIInChI=1S/C27H20F4N4O4/c1-14-10-16-20(35(14)26(36)34-18-7-5-4-6-17(18)27(29,30)31)8-9-21(24(16)28)39-25-15-11-22(37-2)23(38-3)12-19(15)32-13-33-25/h4-13H,1-3H3,(H,34,36)
InChIKeyXFNNNBKHXXBNDZ-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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Related Compounds

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Src Kinase Inhibitor I
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CID 23652906
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CID 5329040
N-(2-fluoro-4-methylphenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine
CID 5329042
N-(2-fluoro-4-methylphenyl)-6-methoxy-7-(piperidin-4-ylmethoxy)quinazolin-4-amine
CID 5329049
6-methoxy-N-(3-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 5330170
6-methoxy-N-(4-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 5330172
N-(2,2-difluoro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 5330191

Frequently Asked Questions

What is the IUPAC name of 5-(6,7-dimethoxyquinazolin-4-yl)oxy-4-fluoro-2-methyl-N-[2-(trifluoromethyl)phenyl]indole-1-carboxamide?
The IUPAC name of 5-(6,7-dimethoxyquinazolin-4-yl)oxy-4-fluoro-2-methyl-N-[2-(trifluoromethyl)phenyl]indole-1-carboxamide (CID 90342714) is 5-(6,7-dimethoxyquinazolin-4-yl)oxy-4-fluoro-2-methyl-N-[2-(trifluoromethyl)phenyl]indole-1-carboxamide.
What is the SMILES notation for 5-(6,7-dimethoxyquinazolin-4-yl)oxy-4-fluoro-2-methyl-N-[2-(trifluoromethyl)phenyl]indole-1-carboxamide?
The canonical SMILES for 5-(6,7-dimethoxyquinazolin-4-yl)oxy-4-fluoro-2-methyl-N-[2-(trifluoromethyl)phenyl]indole-1-carboxamide is COc1cc2ncnc(Oc3ccc4c(cc(C)n4C(=O)Nc4ccccc4C(F)(F)F)c3F)c2cc1OC.
What is the InChIKey of 5-(6,7-dimethoxyquinazolin-4-yl)oxy-4-fluoro-2-methyl-N-[2-(trifluoromethyl)phenyl]indole-1-carboxamide?
The InChIKey is XFNNNBKHXXBNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F4N4O4/c1-14-10-16-20(35(14)26(36)34-18-7-5-4-6-17(18)27(29,30)31)8-9-21(24(16)28)39-25-15-11-22(37-2)23(38-3)12-19(15)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-[2-(trifluoromethyl)phenyl]indole-1-carboxamide?
5-(6,7-dimethoxyquinazolin-4-yl)oxy-4-fluoro-2-methyl-N-[2-(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-[2-(trifluoromethyl)phenyl]indole-1-carboxamide is sourced from PubChem (CID 90342714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).