5-[4-chloro-3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid;5-[(5-cyclopropyl-3-pyridinyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid;5-(3-methylanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid

C61H42ClF3N10O6 — CID 158553179

IUPAC5-[4-chloro-3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid;5-[(5-cyclopropyl-3-pyridinyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid;5-(3-methylanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid
SMILESCc1cccc(Nc2nc3cc(C(=O)O)ccc3c3cnccc23)c1.O=C(O)c1ccc2c(c1)nc(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccncc12.O=C(O)c1ccc2c(c1)nc(Nc1cncc(C3CC3)c1)c1ccncc12
InChIInChI=1S/C21H16N4O2.C20H11ClF3N3O2.C20H15N3O2/c26-21(27)13-3-4-16-18-11-22-6-5-17(18)20(25-19(16)8-13)24-15-7-14(9-23-10-15)12-1-2-12;21-16-4-2-11(8-15(16)20(22,23)24)26-18-13-5-6-25-9-14(13)12-3-1-10(19(28)29)7-17(12)27-18;1-12-3-2-4-14(9-12)22-19-16-7-8-21-11-17(16)15-6-5-13(20(24)25)10-18(15)23-19/h3-12H,1-2H2,(H,24,25)(H,26,27);1-9H,(H,26,27)(H,28,29);2-11H,1H3,(H,22,23)(H,24,25)
InChIKeyHPYSLLZZOBYRFX-UHFFFAOYSA-N
MW1103.52 g/mol
LogP14.93
Rot. Bonds10

About 5-[4-chloro-3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid;5-[(5-cyclopropyl-3-pyridinyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid;5-(3-methylanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid

5-[4-chloro-3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid;5-[(5-cyclopropyl-3-pyridinyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid;5-(3-methylanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid (PubChem CID 158553179) has the molecular formula C61H42ClF3N10O6 and a molecular weight of 1103.52 g/mol. Its IUPAC name is 5-[4-chloro-3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid;5-[(5-cyclopropyl-3-pyridinyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid;5-(3-methylanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid.

Molecular Properties

Compound Name5-[4-chloro-3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid;5-[(5-cyclopropyl-3-pyridinyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid;5-(3-methylanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid
PubChem CID158553179
Molecular FormulaC61H42ClF3N10O6
Molecular Weight1103.52 g/mol
Exact Mass1102.29
IUPAC Name5-[4-chloro-3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid;5-[(5-cyclopropyl-3-pyridinyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid;5-(3-methylanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid
SMILESCc1cccc(Nc2nc3cc(C(=O)O)ccc3c3cnccc23)c1.O=C(O)c1ccc2c(c1)nc(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccncc12.O=C(O)c1ccc2c(c1)nc(Nc1cncc(C3CC3)c1)c1ccncc12
InChIInChI=1S/C21H16N4O2.C20H11ClF3N3O2.C20H15N3O2/c26-21(27)13-3-4-16-18-11-22-6-5-17(18)20(25-19(16)8-13)24-15-7-14(9-23-10-15)12-1-2-12;21-16-4-2-11(8-15(16)20(22,23)24)26-18-13-5-6-25-9-14(13)12-3-1-10(19(28)29)7-17(12)27-18;1-12-3-2-4-14(9-12)22-19-16-7-8-21-11-17(16)15-6-5-13(20(24)25)10-18(15)23-19/h3-12H,1-2H2,(H,24,25)(H,26,27);1-9H,(H,26,27)(H,28,29);2-11H,1H3,(H,22,23)(H,24,25)
InChIKeyHPYSLLZZOBYRFX-UHFFFAOYSA-N
XLogP14.93
TPSA238.22 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001103.52
LogP ≤ 514.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5-[4-chloro-3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid;5-[(5-cyclopropyl-3-pyridinyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid;5-(3-methylanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid with MolForge

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Related Compounds

Silmitasertib
CID 24748573
5-[(4-Chlorophenyl)amino]benzo[c]2,6-naphthyridine-8-carboxylic acid
CID 50942446
5-(3-Chloro-4-fluoroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 50942441
5-(2-Chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 50942444
5-(3-Chloroanilino)pyrazino[2,3-c]quinoline-8-carboxylic acid
CID 50942730
5-(3-Chloroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 50942731
5-(3-Chloroanilino)-3-methylpyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53316958
5-(3-Chloroanilino)-3-(cyclopropylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53316959
5-(3-Chloroanilino)-3-(propan-2-ylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53319611
3-Amino-5-(3-chloroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53320897
5-(3-Chloro-4-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53323574
5-(3-Chloroanilino)-3-(methylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53324881

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid;5-[(5-cyclopropyl-3-pyridinyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid;5-(3-methylanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid?
The IUPAC name of 5-[4-chloro-3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid;5-[(5-cyclopropyl-3-pyridinyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid;5-(3-methylanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid (CID 158553179) is 5-[4-chloro-3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid;5-[(5-cyclopropyl-3-pyridinyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid;5-(3-methylanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid.
What is the SMILES notation for 5-[4-chloro-3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid;5-[(5-cyclopropyl-3-pyridinyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid;5-(3-methylanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid?
The canonical SMILES for 5-[4-chloro-3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid;5-[(5-cyclopropyl-3-pyridinyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid;5-(3-methylanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid is Cc1cccc(Nc2nc3cc(C(=O)O)ccc3c3cnccc23)c1.O=C(O)c1ccc2c(c1)nc(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccncc12.O=C(O)c1ccc2c(c1)nc(Nc1cncc(C3CC3)c1)c1ccncc12.
What is the InChIKey of 5-[4-chloro-3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid;5-[(5-cyclopropyl-3-pyridinyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid;5-(3-methylanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid?
The InChIKey is HPYSLLZZOBYRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O2.C20H11ClF3N3O2.C20H15N3O2/c26-21(27)13-3-4-16-18-11-22-6-5-17(18)20(25-19(16)8-13)24-15-7-14(9-23-10-15)12-1-2-12;21-16-4-2-11(8-15(16)20(22,23)24)26-18-13-5-6-25-9-14(13)12-3-1-10(19(28)29)7-17(12)27-18;1-12-3-2-4-14(9-12)22-19-16-7-8-21-11-17(16)15-6-5-13(20(24)25)10-18(15)23-19/h3-12H,1-2H2,(H,24,25)(H,26,27);1-9H,(H,26,27)(H,28,29);2-11H,1H3,(H,22,23)(H,24,25).
What are the key properties of 5-[4-chloro-3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid;5-[(5-cyclopropyl-3-pyridinyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid;5-(3-methylanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid?
5-[4-chloro-3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid;5-[(5-cyclopropyl-3-pyridinyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid;5-(3-methylanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid has a molecular weight of 1103.52 g/mol, XLogP of 14.93, 10 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid;5-[(5-cyclopropyl-3-pyridinyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid;5-(3-methylanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid is sourced from PubChem (CID 158553179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).