4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide

C26H20F5N7O2 — CID 122519335

IUPAC4-[(4,7-difluoro-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)ncnc1Oc1cc(F)c2[nH]c(C)cc2c1F
InChIInChI=1S/C26H20F5N7O2/c1-12-4-17-21(28)19(8-18(27)22(17)36-12)40-25-20(24(39)32-3)23(33-10-34-25)37-15-5-14(26(29,30)31)6-16(7-15)38-9-13(2)35-11-38/h4-11,36H,1-3H3,(H,32,39)(H,33,34,37)
InChIKeyKQDHWUCHFLARRI-UHFFFAOYSA-N
MW557.48 g/mol
LogP5.95
Rot. Bonds6

About 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide

4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide (PubChem CID 122519335) has the molecular formula C26H20F5N7O2 and a molecular weight of 557.48 g/mol. Its IUPAC name is 4-[(4,7-difluoro-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-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
PubChem CID122519335
Molecular FormulaC26H20F5N7O2
Molecular Weight557.48 g/mol
Exact Mass557.16
IUPAC Name4-[(4,7-difluoro-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)ncnc1Oc1cc(F)c2[nH]c(C)cc2c1F
InChIInChI=1S/C26H20F5N7O2/c1-12-4-17-21(28)19(8-18(27)22(17)36-12)40-25-20(24(39)32-3)23(33-10-34-25)37-15-5-14(26(29,30)31)6-16(7-15)38-9-13(2)35-11-38/h4-11,36H,1-3H3,(H,32,39)(H,33,34,37)
InChIKeyKQDHWUCHFLARRI-UHFFFAOYSA-N
XLogP5.95
TPSA109.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.48
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,7-difluoro-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-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide (CID 122519335) is 4-[(4,7-difluoro-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-[(4,7-difluoro-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-[(4,7-difluoro-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)ncnc1Oc1cc(F)c2[nH]c(C)cc2c1F.
What is the InChIKey of 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide?
The InChIKey is KQDHWUCHFLARRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F5N7O2/c1-12-4-17-21(28)19(8-18(27)22(17)36-12)40-25-20(24(39)32-3)23(33-10-34-25)37-15-5-14(26(29,30)31)6-16(7-15)38-9-13(2)35-11-38/h4-11,36H,1-3H3,(H,32,39)(H,33,34,37).
What are the key properties of 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide?
4-[(4,7-difluoro-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 557.48 g/mol, XLogP of 5.95, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,7-difluoro-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 122519335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).