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

C28H25F4N7O2 — CID 122520677

IUPACN-ethyl-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
SMILESCCN(C)C(=O)c1c(Nc2cc(-n3cnc(C)c3)cc(C(F)(F)F)c2)ncnc1Oc1ccc2[nH]c(C)cc2c1F
InChIInChI=1S/C28H25F4N7O2/c1-5-38(4)27(40)23-25(33-13-34-26(23)41-22-7-6-21-20(24(22)29)8-15(2)36-21)37-18-9-17(28(30,31)32)10-19(11-18)39-12-16(3)35-14-39/h6-14,36H,5H2,1-4H3,(H,33,34,37)
InChIKeyQFTOVCSRBHQXOZ-UHFFFAOYSA-N
MW567.55 g/mol
LogP6.55
Rot. Bonds7

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

N-ethyl-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 122520677) has the molecular formula C28H25F4N7O2 and a molecular weight of 567.55 g/mol. Its IUPAC name is N-ethyl-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 NameN-ethyl-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 CID122520677
Molecular FormulaC28H25F4N7O2
Molecular Weight567.55 g/mol
Exact Mass567.20
IUPAC NameN-ethyl-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
SMILESCCN(C)C(=O)c1c(Nc2cc(-n3cnc(C)c3)cc(C(F)(F)F)c2)ncnc1Oc1ccc2[nH]c(C)cc2c1F
InChIInChI=1S/C28H25F4N7O2/c1-5-38(4)27(40)23-25(33-13-34-26(23)41-22-7-6-21-20(24(22)29)8-15(2)36-21)37-18-9-17(28(30,31)32)10-19(11-18)39-12-16(3)35-14-39/h6-14,36H,5H2,1-4H3,(H,33,34,37)
InChIKeyQFTOVCSRBHQXOZ-UHFFFAOYSA-N
XLogP6.55
TPSA100.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.55
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-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 N-ethyl-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 122520677) is N-ethyl-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 N-ethyl-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 N-ethyl-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 CCN(C)C(=O)c1c(Nc2cc(-n3cnc(C)c3)cc(C(F)(F)F)c2)ncnc1Oc1ccc2[nH]c(C)cc2c1F.
What is the InChIKey of N-ethyl-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 QFTOVCSRBHQXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F4N7O2/c1-5-38(4)27(40)23-25(33-13-34-26(23)41-22-7-6-21-20(24(22)29)8-15(2)36-21)37-18-9-17(28(30,31)32)10-19(11-18)39-12-16(3)35-14-39/h6-14,36H,5H2,1-4H3,(H,33,34,37).
What are the key properties of N-ethyl-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide?
N-ethyl-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 567.55 g/mol, XLogP of 6.55, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-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 122520677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).