5-(6-acetamidopyrimidin-4-yl)oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide

C26H22F3N7O3 — CID 59596394

IUPAC5-(6-acetamidopyrimidin-4-yl)oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide
SMILESCC(=O)Nc1cc(Oc2ccc3c(c2)CCN3C(=O)Nc2cc(-n3cnc(C)c3)cc(C(F)(F)F)c2)ncn1
InChIInChI=1S/C26H22F3N7O3/c1-15-12-35(14-32-15)20-9-18(26(27,28)29)8-19(10-20)34-25(38)36-6-5-17-7-21(3-4-22(17)36)39-24-11-23(30-13-31-24)33-16(2)37/h3-4,7-14H,5-6H2,1-2H3,(H,34,38)(H,30,31,33,37)
InChIKeyJCNMAXCYYJTUAL-UHFFFAOYSA-N
MW537.50 g/mol
LogP5.33
Rot. Bonds5

About 5-(6-acetamidopyrimidin-4-yl)oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide

5-(6-acetamidopyrimidin-4-yl)oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide (PubChem CID 59596394) has the molecular formula C26H22F3N7O3 and a molecular weight of 537.50 g/mol. Its IUPAC name is 5-(6-acetamidopyrimidin-4-yl)oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide.

Molecular Properties

Compound Name5-(6-acetamidopyrimidin-4-yl)oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide
PubChem CID59596394
Molecular FormulaC26H22F3N7O3
Molecular Weight537.50 g/mol
Exact Mass537.17
IUPAC Name5-(6-acetamidopyrimidin-4-yl)oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide
SMILESCC(=O)Nc1cc(Oc2ccc3c(c2)CCN3C(=O)Nc2cc(-n3cnc(C)c3)cc(C(F)(F)F)c2)ncn1
InChIInChI=1S/C26H22F3N7O3/c1-15-12-35(14-32-15)20-9-18(26(27,28)29)8-19(10-20)34-25(38)36-6-5-17-7-21(3-4-22(17)36)39-24-11-23(30-13-31-24)33-16(2)37/h3-4,7-14H,5-6H2,1-2H3,(H,34,38)(H,30,31,33,37)
InChIKeyJCNMAXCYYJTUAL-UHFFFAOYSA-N
XLogP5.33
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.50
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(6-acetamidopyrimidin-4-yl)oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide?
The IUPAC name of 5-(6-acetamidopyrimidin-4-yl)oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide (CID 59596394) is 5-(6-acetamidopyrimidin-4-yl)oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide.
What is the SMILES notation for 5-(6-acetamidopyrimidin-4-yl)oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide?
The canonical SMILES for 5-(6-acetamidopyrimidin-4-yl)oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide is CC(=O)Nc1cc(Oc2ccc3c(c2)CCN3C(=O)Nc2cc(-n3cnc(C)c3)cc(C(F)(F)F)c2)ncn1.
What is the InChIKey of 5-(6-acetamidopyrimidin-4-yl)oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide?
The InChIKey is JCNMAXCYYJTUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N7O3/c1-15-12-35(14-32-15)20-9-18(26(27,28)29)8-19(10-20)34-25(38)36-6-5-17-7-21(3-4-22(17)36)39-24-11-23(30-13-31-24)33-16(2)37/h3-4,7-14H,5-6H2,1-2H3,(H,34,38)(H,30,31,33,37).
What are the key properties of 5-(6-acetamidopyrimidin-4-yl)oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide?
5-(6-acetamidopyrimidin-4-yl)oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide has a molecular weight of 537.50 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-acetamidopyrimidin-4-yl)oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide is sourced from PubChem (CID 59596394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).