3-(1-ethyl-2-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-3-yl)-5-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide

C27H21F3N4O3 — CID 24900350

IUPAC3-(1-ethyl-2-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-3-yl)-5-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCCn1c(=O)c(-c2cc(OC)cc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)cc2cnc3[nH]ccc3c21
InChIInChI=1S/C27H21F3N4O3/c1-3-34-23-17(14-32-24-21(23)7-8-31-24)12-22(26(34)36)15-9-16(11-20(10-15)37-2)25(35)33-19-6-4-5-18(13-19)27(28,29)30/h4-14H,3H2,1-2H3,(H,31,32)(H,33,35)
InChIKeyMIQLTWLXYRDRLH-UHFFFAOYSA-N
MW506.48 g/mol
LogP5.84
Rot. Bonds5

About 3-(1-ethyl-2-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-3-yl)-5-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide

3-(1-ethyl-2-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-3-yl)-5-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 24900350) has the molecular formula C27H21F3N4O3 and a molecular weight of 506.48 g/mol. Its IUPAC name is 3-(1-ethyl-2-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-3-yl)-5-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-(1-ethyl-2-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-3-yl)-5-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID24900350
Molecular FormulaC27H21F3N4O3
Molecular Weight506.48 g/mol
Exact Mass506.16
IUPAC Name3-(1-ethyl-2-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-3-yl)-5-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCCn1c(=O)c(-c2cc(OC)cc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)cc2cnc3[nH]ccc3c21
InChIInChI=1S/C27H21F3N4O3/c1-3-34-23-17(14-32-24-21(23)7-8-31-24)12-22(26(34)36)15-9-16(11-20(10-15)37-2)25(35)33-19-6-4-5-18(13-19)27(28,29)30/h4-14H,3H2,1-2H3,(H,31,32)(H,33,35)
InChIKeyMIQLTWLXYRDRLH-UHFFFAOYSA-N
XLogP5.84
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.48
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-ethyl-2-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-3-yl)-5-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-(1-ethyl-2-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-3-yl)-5-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide (CID 24900350) is 3-(1-ethyl-2-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-3-yl)-5-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-(1-ethyl-2-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-3-yl)-5-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-(1-ethyl-2-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-3-yl)-5-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide is CCn1c(=O)c(-c2cc(OC)cc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)cc2cnc3[nH]ccc3c21.
What is the InChIKey of 3-(1-ethyl-2-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-3-yl)-5-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is MIQLTWLXYRDRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N4O3/c1-3-34-23-17(14-32-24-21(23)7-8-31-24)12-22(26(34)36)15-9-16(11-20(10-15)37-2)25(35)33-19-6-4-5-18(13-19)27(28,29)30/h4-14H,3H2,1-2H3,(H,31,32)(H,33,35).
What are the key properties of 3-(1-ethyl-2-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-3-yl)-5-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide?
3-(1-ethyl-2-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-3-yl)-5-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 506.48 g/mol, XLogP of 5.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethyl-2-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-3-yl)-5-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 24900350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).