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

C27H19ClF4N4O4 — CID 90342491

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-5-(6,7-dimethoxyquinazolin-4-yl)oxy-4-fluoro-2-methylindole-1-carboxamide
SMILESCOc1cc2ncnc(Oc3ccc4c(cc(C)n4C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3F)c2cc1OC
InChIInChI=1S/C27H19ClF4N4O4/c1-13-8-16-20(36(13)26(37)35-14-4-5-18(28)17(9-14)27(30,31)32)6-7-21(24(16)29)40-25-15-10-22(38-2)23(39-3)11-19(15)33-12-34-25/h4-12H,1-3H3,(H,35,37)
InChIKeyMXCKNCLIKWMRIA-UHFFFAOYSA-N
MW574.92 g/mol
LogP7.59
Rot. Bonds5

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

N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(6,7-dimethoxyquinazolin-4-yl)oxy-4-fluoro-2-methylindole-1-carboxamide (PubChem CID 90342491) has the molecular formula C27H19ClF4N4O4 and a molecular weight of 574.92 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(6,7-dimethoxyquinazolin-4-yl)oxy-4-fluoro-2-methylindole-1-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-5-(6,7-dimethoxyquinazolin-4-yl)oxy-4-fluoro-2-methylindole-1-carboxamide
PubChem CID90342491
Molecular FormulaC27H19ClF4N4O4
Molecular Weight574.92 g/mol
Exact Mass574.10
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-5-(6,7-dimethoxyquinazolin-4-yl)oxy-4-fluoro-2-methylindole-1-carboxamide
SMILESCOc1cc2ncnc(Oc3ccc4c(cc(C)n4C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3F)c2cc1OC
InChIInChI=1S/C27H19ClF4N4O4/c1-13-8-16-20(36(13)26(37)35-14-4-5-18(28)17(9-14)27(30,31)32)6-7-21(24(16)29)40-25-15-10-22(38-2)23(39-3)11-19(15)33-12-34-25/h4-12H,1-3H3,(H,35,37)
InChIKeyMXCKNCLIKWMRIA-UHFFFAOYSA-N
XLogP7.59
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.92
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(6,7-dimethoxyquinazolin-4-yl)oxy-4-fluoro-2-methylindole-1-carboxamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(6,7-dimethoxyquinazolin-4-yl)oxy-4-fluoro-2-methylindole-1-carboxamide (CID 90342491) is N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(6,7-dimethoxyquinazolin-4-yl)oxy-4-fluoro-2-methylindole-1-carboxamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(6,7-dimethoxyquinazolin-4-yl)oxy-4-fluoro-2-methylindole-1-carboxamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(6,7-dimethoxyquinazolin-4-yl)oxy-4-fluoro-2-methylindole-1-carboxamide is COc1cc2ncnc(Oc3ccc4c(cc(C)n4C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3F)c2cc1OC.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(6,7-dimethoxyquinazolin-4-yl)oxy-4-fluoro-2-methylindole-1-carboxamide?
The InChIKey is MXCKNCLIKWMRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClF4N4O4/c1-13-8-16-20(36(13)26(37)35-14-4-5-18(28)17(9-14)27(30,31)32)6-7-21(24(16)29)40-25-15-10-22(38-2)23(39-3)11-19(15)33-12-34-25/h4-12H,1-3H3,(H,35,37).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(6,7-dimethoxyquinazolin-4-yl)oxy-4-fluoro-2-methylindole-1-carboxamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(6,7-dimethoxyquinazolin-4-yl)oxy-4-fluoro-2-methylindole-1-carboxamide has a molecular weight of 574.92 g/mol, XLogP of 7.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(6,7-dimethoxyquinazolin-4-yl)oxy-4-fluoro-2-methylindole-1-carboxamide is sourced from PubChem (CID 90342491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).