3-(1-anilino-8-oxo-7H-2,7-naphthyridin-4-yl)benzonitrile;8-[4-(1-methylpiperidin-4-yl)anilino]-6-(2,2,2-trifluoroethylamino)-2H-2,7-naphthyridin-1-one

C43H38F3N9O2 — CID 66887988

IUPAC3-(1-anilino-8-oxo-7H-2,7-naphthyridin-4-yl)benzonitrile;8-[4-(1-methylpiperidin-4-yl)anilino]-6-(2,2,2-trifluoroethylamino)-2H-2,7-naphthyridin-1-one
SMILESCN1CCC(c2ccc(Nc3nc(NCC(F)(F)F)cc4cc[nH]c(=O)c34)cc2)CC1.N#Cc1cccc(-c2cnc(Nc3ccccc3)c3c(=O)[nH]ccc23)c1
InChIInChI=1S/C22H24F3N5O.C21H14N4O/c1-30-10-7-15(8-11-30)14-2-4-17(5-3-14)28-20-19-16(6-9-26-21(19)31)12-18(29-20)27-13-22(23,24)25;22-12-14-5-4-6-15(11-14)18-13-24-20(25-16-7-2-1-3-8-16)19-17(18)9-10-23-21(19)26/h2-6,9,12,15H,7-8,10-11,13H2,1H3,(H,26,31)(H2,27,28,29);1-11,13H,(H,23,26)(H,24,25)
InChIKeyQYSQWOUFGAJUAP-UHFFFAOYSA-N
MW769.83 g/mol
LogP8.66
Rot. Bonds8

About 3-(1-anilino-8-oxo-7H-2,7-naphthyridin-4-yl)benzonitrile;8-[4-(1-methylpiperidin-4-yl)anilino]-6-(2,2,2-trifluoroethylamino)-2H-2,7-naphthyridin-1-one

3-(1-anilino-8-oxo-7H-2,7-naphthyridin-4-yl)benzonitrile;8-[4-(1-methylpiperidin-4-yl)anilino]-6-(2,2,2-trifluoroethylamino)-2H-2,7-naphthyridin-1-one (PubChem CID 66887988) has the molecular formula C43H38F3N9O2 and a molecular weight of 769.83 g/mol. Its IUPAC name is 3-(1-anilino-8-oxo-7H-2,7-naphthyridin-4-yl)benzonitrile;8-[4-(1-methylpiperidin-4-yl)anilino]-6-(2,2,2-trifluoroethylamino)-2H-2,7-naphthyridin-1-one.

Molecular Properties

Compound Name3-(1-anilino-8-oxo-7H-2,7-naphthyridin-4-yl)benzonitrile;8-[4-(1-methylpiperidin-4-yl)anilino]-6-(2,2,2-trifluoroethylamino)-2H-2,7-naphthyridin-1-one
PubChem CID66887988
Molecular FormulaC43H38F3N9O2
Molecular Weight769.83 g/mol
Exact Mass769.31
IUPAC Name3-(1-anilino-8-oxo-7H-2,7-naphthyridin-4-yl)benzonitrile;8-[4-(1-methylpiperidin-4-yl)anilino]-6-(2,2,2-trifluoroethylamino)-2H-2,7-naphthyridin-1-one
SMILESCN1CCC(c2ccc(Nc3nc(NCC(F)(F)F)cc4cc[nH]c(=O)c34)cc2)CC1.N#Cc1cccc(-c2cnc(Nc3ccccc3)c3c(=O)[nH]ccc23)c1
InChIInChI=1S/C22H24F3N5O.C21H14N4O/c1-30-10-7-15(8-11-30)14-2-4-17(5-3-14)28-20-19-16(6-9-26-21(19)31)12-18(29-20)27-13-22(23,24)25;22-12-14-5-4-6-15(11-14)18-13-24-20(25-16-7-2-1-3-8-16)19-17(18)9-10-23-21(19)26/h2-6,9,12,15H,7-8,10-11,13H2,1H3,(H,26,31)(H2,27,28,29);1-11,13H,(H,23,26)(H,24,25)
InChIKeyQYSQWOUFGAJUAP-UHFFFAOYSA-N
XLogP8.66
TPSA154.62 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.83
LogP ≤ 58.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 3-(1-anilino-8-oxo-7H-2,7-naphthyridin-4-yl)benzonitrile;8-[4-(1-methylpiperidin-4-yl)anilino]-6-(2,2,2-trifluoroethylamino)-2H-2,7-naphthyridin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1-anilino-8-oxo-7H-2,7-naphthyridin-4-yl)benzonitrile;8-[4-(1-methylpiperidin-4-yl)anilino]-6-(2,2,2-trifluoroethylamino)-2H-2,7-naphthyridin-1-one?
The IUPAC name of 3-(1-anilino-8-oxo-7H-2,7-naphthyridin-4-yl)benzonitrile;8-[4-(1-methylpiperidin-4-yl)anilino]-6-(2,2,2-trifluoroethylamino)-2H-2,7-naphthyridin-1-one (CID 66887988) is 3-(1-anilino-8-oxo-7H-2,7-naphthyridin-4-yl)benzonitrile;8-[4-(1-methylpiperidin-4-yl)anilino]-6-(2,2,2-trifluoroethylamino)-2H-2,7-naphthyridin-1-one.
What is the SMILES notation for 3-(1-anilino-8-oxo-7H-2,7-naphthyridin-4-yl)benzonitrile;8-[4-(1-methylpiperidin-4-yl)anilino]-6-(2,2,2-trifluoroethylamino)-2H-2,7-naphthyridin-1-one?
The canonical SMILES for 3-(1-anilino-8-oxo-7H-2,7-naphthyridin-4-yl)benzonitrile;8-[4-(1-methylpiperidin-4-yl)anilino]-6-(2,2,2-trifluoroethylamino)-2H-2,7-naphthyridin-1-one is CN1CCC(c2ccc(Nc3nc(NCC(F)(F)F)cc4cc[nH]c(=O)c34)cc2)CC1.N#Cc1cccc(-c2cnc(Nc3ccccc3)c3c(=O)[nH]ccc23)c1.
What is the InChIKey of 3-(1-anilino-8-oxo-7H-2,7-naphthyridin-4-yl)benzonitrile;8-[4-(1-methylpiperidin-4-yl)anilino]-6-(2,2,2-trifluoroethylamino)-2H-2,7-naphthyridin-1-one?
The InChIKey is QYSQWOUFGAJUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N5O.C21H14N4O/c1-30-10-7-15(8-11-30)14-2-4-17(5-3-14)28-20-19-16(6-9-26-21(19)31)12-18(29-20)27-13-22(23,24)25;22-12-14-5-4-6-15(11-14)18-13-24-20(25-16-7-2-1-3-8-16)19-17(18)9-10-23-21(19)26/h2-6,9,12,15H,7-8,10-11,13H2,1H3,(H,26,31)(H2,27,28,29);1-11,13H,(H,23,26)(H,24,25).
What are the key properties of 3-(1-anilino-8-oxo-7H-2,7-naphthyridin-4-yl)benzonitrile;8-[4-(1-methylpiperidin-4-yl)anilino]-6-(2,2,2-trifluoroethylamino)-2H-2,7-naphthyridin-1-one?
3-(1-anilino-8-oxo-7H-2,7-naphthyridin-4-yl)benzonitrile;8-[4-(1-methylpiperidin-4-yl)anilino]-6-(2,2,2-trifluoroethylamino)-2H-2,7-naphthyridin-1-one has a molecular weight of 769.83 g/mol, XLogP of 8.66, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-anilino-8-oxo-7H-2,7-naphthyridin-4-yl)benzonitrile;8-[4-(1-methylpiperidin-4-yl)anilino]-6-(2,2,2-trifluoroethylamino)-2H-2,7-naphthyridin-1-one is sourced from PubChem (CID 66887988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).