4-[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]-N-ethylpiperazine-1-carboxamide;8-anilino-6-oxo-9-phenyl-4-(trifluoromethyl)-5H-pyrido[2,3-b]azepine-2-carbonitrile;ethane

C53H48F6N10O3 — CID 142225739

IUPAC4-[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]-N-ethylpiperazine-1-carboxamide;8-anilino-6-oxo-9-phenyl-4-(trifluoromethyl)-5H-pyrido[2,3-b]azepine-2-carbonitrile;ethane
SMILESCC.CCNC(=O)N1CCN(c2cc(C(F)(F)F)c3c(=O)cc(Nc4ccccc4)n(-c4ccccc4)c3n2)CC1.N#Cc1cc(C(F)(F)F)c2c(n1)N(c1ccccc1)C(Nc1ccccc1)=CC(=O)C2
InChIInChI=1S/C28H27F3N6O2.C23H15F3N4O.C2H6/c1-2-32-27(39)36-15-13-35(14-16-36)23-17-21(28(29,30)31)25-22(38)18-24(33-19-9-5-3-6-10-19)37(26(25)34-23)20-11-7-4-8-12-20;24-23(25,26)20-11-16(14-27)29-22-19(20)12-18(31)13-21(28-15-7-3-1-4-8-15)30(22)17-9-5-2-6-10-17;1-2/h3-12,17-18,33H,2,13-16H2,1H3,(H,32,39);1-11,13,28H,12H2;1-2H3
InChIKeyUJSDYDLRJOYHBM-UHFFFAOYSA-N
MW987.02 g/mol
LogP11.21
Rot. Bonds8

About 4-[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]-N-ethylpiperazine-1-carboxamide;8-anilino-6-oxo-9-phenyl-4-(trifluoromethyl)-5H-pyrido[2,3-b]azepine-2-carbonitrile;ethane

4-[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]-N-ethylpiperazine-1-carboxamide;8-anilino-6-oxo-9-phenyl-4-(trifluoromethyl)-5H-pyrido[2,3-b]azepine-2-carbonitrile;ethane (PubChem CID 142225739) has the molecular formula C53H48F6N10O3 and a molecular weight of 987.02 g/mol. Its IUPAC name is 4-[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]-N-ethylpiperazine-1-carboxamide;8-anilino-6-oxo-9-phenyl-4-(trifluoromethyl)-5H-pyrido[2,3-b]azepine-2-carbonitrile;ethane.

Molecular Properties

Compound Name4-[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]-N-ethylpiperazine-1-carboxamide;8-anilino-6-oxo-9-phenyl-4-(trifluoromethyl)-5H-pyrido[2,3-b]azepine-2-carbonitrile;ethane
PubChem CID142225739
Molecular FormulaC53H48F6N10O3
Molecular Weight987.02 g/mol
Exact Mass986.38
IUPAC Name4-[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]-N-ethylpiperazine-1-carboxamide;8-anilino-6-oxo-9-phenyl-4-(trifluoromethyl)-5H-pyrido[2,3-b]azepine-2-carbonitrile;ethane
SMILESCC.CCNC(=O)N1CCN(c2cc(C(F)(F)F)c3c(=O)cc(Nc4ccccc4)n(-c4ccccc4)c3n2)CC1.N#Cc1cc(C(F)(F)F)c2c(n1)N(c1ccccc1)C(Nc1ccccc1)=CC(=O)C2
InChIInChI=1S/C28H27F3N6O2.C23H15F3N4O.C2H6/c1-2-32-27(39)36-15-13-35(14-16-36)23-17-21(28(29,30)31)25-22(38)18-24(33-19-9-5-3-6-10-19)37(26(25)34-23)20-11-7-4-8-12-20;24-23(25,26)20-11-16(14-27)29-22-19(20)12-18(31)13-21(28-15-7-3-1-4-8-15)30(22)17-9-5-2-6-10-17;1-2/h3-12,17-18,33H,2,13-16H2,1H3,(H,32,39);1-11,13,28H,12H2;1-2H3
InChIKeyUJSDYDLRJOYHBM-UHFFFAOYSA-N
XLogP11.21
TPSA151.52 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500987.02
LogP ≤ 511.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 4-[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]-N-ethylpiperazine-1-carboxamide;8-anilino-6-oxo-9-phenyl-4-(trifluoromethyl)-5H-pyrido[2,3-b]azepine-2-carbonitrile;ethane with MolForge

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Related Compounds

N-[3,5-Bis(trifluoromethyl)benzyl]-2-methyl-6-(4-methylpiperazin-1-yl)-4-phenylnicotinamide
CID 54585202
1,3-bis[3-(2-amino-3-cyano-5-oxo-7,8-dihydro-6H-quinolin-4-yl)phenyl]urea
CID 44437118
2-[[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]amino]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 20790458
2-[[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]amino]-N-phenylacetamide
CID 20790461
2-Anilino-1-phenyl-7-(4-phenylpiperazin-1-yl)-5-(trifluoromethyl)-1,8-naphthyridin-4-one
CID 20790489
2-Anilino-7-[(2-oxopyrrolidin-1-yl)methyl]-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one
CID 20790656
2-Anilino-7-(3-oxo-3-piperidin-1-ylpropyl)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one
CID 20790668
2-Anilino-7-(4-benzylpiperazin-1-yl)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one
CID 20790677
2-Anilino-7-(anilinomethyl)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one
CID 20790701
2-Anilino-7-[(benzylamino)methyl]-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one
CID 20790711
2-Anilino-7-[(cyclohexylamino)methyl]-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one
CID 20790726
2-Anilino-7-(diethylaminomethyl)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one
CID 20790740

Frequently Asked Questions

What is the IUPAC name of 4-[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]-N-ethylpiperazine-1-carboxamide;8-anilino-6-oxo-9-phenyl-4-(trifluoromethyl)-5H-pyrido[2,3-b]azepine-2-carbonitrile;ethane?
The IUPAC name of 4-[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]-N-ethylpiperazine-1-carboxamide;8-anilino-6-oxo-9-phenyl-4-(trifluoromethyl)-5H-pyrido[2,3-b]azepine-2-carbonitrile;ethane (CID 142225739) is 4-[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]-N-ethylpiperazine-1-carboxamide;8-anilino-6-oxo-9-phenyl-4-(trifluoromethyl)-5H-pyrido[2,3-b]azepine-2-carbonitrile;ethane.
What is the SMILES notation for 4-[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]-N-ethylpiperazine-1-carboxamide;8-anilino-6-oxo-9-phenyl-4-(trifluoromethyl)-5H-pyrido[2,3-b]azepine-2-carbonitrile;ethane?
The canonical SMILES for 4-[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]-N-ethylpiperazine-1-carboxamide;8-anilino-6-oxo-9-phenyl-4-(trifluoromethyl)-5H-pyrido[2,3-b]azepine-2-carbonitrile;ethane is CC.CCNC(=O)N1CCN(c2cc(C(F)(F)F)c3c(=O)cc(Nc4ccccc4)n(-c4ccccc4)c3n2)CC1.N#Cc1cc(C(F)(F)F)c2c(n1)N(c1ccccc1)C(Nc1ccccc1)=CC(=O)C2.
What is the InChIKey of 4-[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]-N-ethylpiperazine-1-carboxamide;8-anilino-6-oxo-9-phenyl-4-(trifluoromethyl)-5H-pyrido[2,3-b]azepine-2-carbonitrile;ethane?
The InChIKey is UJSDYDLRJOYHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6O2.C23H15F3N4O.C2H6/c1-2-32-27(39)36-15-13-35(14-16-36)23-17-21(28(29,30)31)25-22(38)18-24(33-19-9-5-3-6-10-19)37(26(25)34-23)20-11-7-4-8-12-20;24-23(25,26)20-11-16(14-27)29-22-19(20)12-18(31)13-21(28-15-7-3-1-4-8-15)30(22)17-9-5-2-6-10-17;1-2/h3-12,17-18,33H,2,13-16H2,1H3,(H,32,39);1-11,13,28H,12H2;1-2H3.
What are the key properties of 4-[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]-N-ethylpiperazine-1-carboxamide;8-anilino-6-oxo-9-phenyl-4-(trifluoromethyl)-5H-pyrido[2,3-b]azepine-2-carbonitrile;ethane?
4-[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]-N-ethylpiperazine-1-carboxamide;8-anilino-6-oxo-9-phenyl-4-(trifluoromethyl)-5H-pyrido[2,3-b]azepine-2-carbonitrile;ethane has a molecular weight of 987.02 g/mol, XLogP of 11.21, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]-N-ethylpiperazine-1-carboxamide;8-anilino-6-oxo-9-phenyl-4-(trifluoromethyl)-5H-pyrido[2,3-b]azepine-2-carbonitrile;ethane is sourced from PubChem (CID 142225739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).