4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide

C26H21F4N7O2 — CID 122520588

IUPAC4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
SMILESCNC(=O)c1c(Nc2cc(-n3cnc(C)c3)cc(C(F)(F)F)c2)ncnc1Oc1ccc2[nH]c(C)cc2c1F
InChIInChI=1S/C26H21F4N7O2/c1-13-6-18-19(35-13)4-5-20(22(18)27)39-25-21(24(38)31-3)23(32-11-33-25)36-16-7-15(26(28,29)30)8-17(9-16)37-10-14(2)34-12-37/h4-12,35H,1-3H3,(H,31,38)(H,32,33,36)
InChIKeyKQHGBWDJEMSHFF-UHFFFAOYSA-N
MW539.49 g/mol
LogP5.81
Rot. Bonds6

About 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide

4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide (PubChem CID 122520588) has the molecular formula C26H21F4N7O2 and a molecular weight of 539.49 g/mol. Its IUPAC name is 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
PubChem CID122520588
Molecular FormulaC26H21F4N7O2
Molecular Weight539.49 g/mol
Exact Mass539.17
IUPAC Name4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
SMILESCNC(=O)c1c(Nc2cc(-n3cnc(C)c3)cc(C(F)(F)F)c2)ncnc1Oc1ccc2[nH]c(C)cc2c1F
InChIInChI=1S/C26H21F4N7O2/c1-13-6-18-19(35-13)4-5-20(22(18)27)39-25-21(24(38)31-3)23(32-11-33-25)36-16-7-15(26(28,29)30)8-17(9-16)37-10-14(2)34-12-37/h4-12,35H,1-3H3,(H,31,38)(H,32,33,36)
InChIKeyKQHGBWDJEMSHFF-UHFFFAOYSA-N
XLogP5.81
TPSA109.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.49
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide (CID 122520588) is 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide is CNC(=O)c1c(Nc2cc(-n3cnc(C)c3)cc(C(F)(F)F)c2)ncnc1Oc1ccc2[nH]c(C)cc2c1F.
What is the InChIKey of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide?
The InChIKey is KQHGBWDJEMSHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F4N7O2/c1-13-6-18-19(35-13)4-5-20(22(18)27)39-25-21(24(38)31-3)23(32-11-33-25)36-16-7-15(26(28,29)30)8-17(9-16)37-10-14(2)34-12-37/h4-12,35H,1-3H3,(H,31,38)(H,32,33,36).
What are the key properties of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide?
4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide has a molecular weight of 539.49 g/mol, XLogP of 5.81, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 122520588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).