5-[6-(2-amino-2-oxoethyl)pyrimidin-4-yl]oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]indole-1-carboxamide

C26H20F3N7O3 — CID 67531302

IUPAC5-[6-(2-amino-2-oxoethyl)pyrimidin-4-yl]oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]indole-1-carboxamide
SMILESCc1cn(-c2cc(NC(=O)n3ccc4cc(Oc5cc(CC(N)=O)ncn5)ccc43)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C26H20F3N7O3/c1-15-12-35(14-33-15)20-8-17(26(27,28)29)7-19(9-20)34-25(38)36-5-4-16-6-21(2-3-22(16)36)39-24-11-18(10-23(30)37)31-13-32-24/h2-9,11-14H,10H2,1H3,(H2,30,37)(H,34,38)
InChIKeyUPIKPVGKBUNUDX-UHFFFAOYSA-N
MW535.49 g/mol
LogP4.84
Rot. Bonds6

About 5-[6-(2-amino-2-oxoethyl)pyrimidin-4-yl]oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]indole-1-carboxamide

5-[6-(2-amino-2-oxoethyl)pyrimidin-4-yl]oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]indole-1-carboxamide (PubChem CID 67531302) has the molecular formula C26H20F3N7O3 and a molecular weight of 535.49 g/mol. Its IUPAC name is 5-[6-(2-amino-2-oxoethyl)pyrimidin-4-yl]oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]indole-1-carboxamide.

Molecular Properties

Compound Name5-[6-(2-amino-2-oxoethyl)pyrimidin-4-yl]oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]indole-1-carboxamide
PubChem CID67531302
Molecular FormulaC26H20F3N7O3
Molecular Weight535.49 g/mol
Exact Mass535.16
IUPAC Name5-[6-(2-amino-2-oxoethyl)pyrimidin-4-yl]oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]indole-1-carboxamide
SMILESCc1cn(-c2cc(NC(=O)n3ccc4cc(Oc5cc(CC(N)=O)ncn5)ccc43)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C26H20F3N7O3/c1-15-12-35(14-33-15)20-8-17(26(27,28)29)7-19(9-20)34-25(38)36-5-4-16-6-21(2-3-22(16)36)39-24-11-18(10-23(30)37)31-13-32-24/h2-9,11-14H,10H2,1H3,(H2,30,37)(H,34,38)
InChIKeyUPIKPVGKBUNUDX-UHFFFAOYSA-N
XLogP4.84
TPSA129.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.49
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(2-amino-2-oxoethyl)pyrimidin-4-yl]oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]indole-1-carboxamide?
The IUPAC name of 5-[6-(2-amino-2-oxoethyl)pyrimidin-4-yl]oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]indole-1-carboxamide (CID 67531302) is 5-[6-(2-amino-2-oxoethyl)pyrimidin-4-yl]oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]indole-1-carboxamide.
What is the SMILES notation for 5-[6-(2-amino-2-oxoethyl)pyrimidin-4-yl]oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]indole-1-carboxamide?
The canonical SMILES for 5-[6-(2-amino-2-oxoethyl)pyrimidin-4-yl]oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]indole-1-carboxamide is Cc1cn(-c2cc(NC(=O)n3ccc4cc(Oc5cc(CC(N)=O)ncn5)ccc43)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 5-[6-(2-amino-2-oxoethyl)pyrimidin-4-yl]oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]indole-1-carboxamide?
The InChIKey is UPIKPVGKBUNUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N7O3/c1-15-12-35(14-33-15)20-8-17(26(27,28)29)7-19(9-20)34-25(38)36-5-4-16-6-21(2-3-22(16)36)39-24-11-18(10-23(30)37)31-13-32-24/h2-9,11-14H,10H2,1H3,(H2,30,37)(H,34,38).
What are the key properties of 5-[6-(2-amino-2-oxoethyl)pyrimidin-4-yl]oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]indole-1-carboxamide?
5-[6-(2-amino-2-oxoethyl)pyrimidin-4-yl]oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]indole-1-carboxamide has a molecular weight of 535.49 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(2-amino-2-oxoethyl)pyrimidin-4-yl]oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]indole-1-carboxamide is sourced from PubChem (CID 67531302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).