6-chloro-N-methyl-4-[3-(trifluoromethyl)anilino]-1,5-naphthyridine-3-carboxamide;ethyl 6-chloro-4-[3-(trifluoromethyl)anilino]-1,5-naphthyridine-3-carboxylate

C35H25Cl2F6N7O3 — CID 162235597

IUPAC6-chloro-N-methyl-4-[3-(trifluoromethyl)anilino]-1,5-naphthyridine-3-carboxamide;ethyl 6-chloro-4-[3-(trifluoromethyl)anilino]-1,5-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(Cl)nc2c1Nc1cccc(C(F)(F)F)c1.CNC(=O)c1cnc2ccc(Cl)nc2c1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H13ClF3N3O2.C17H12ClF3N4O/c1-2-27-17(26)12-9-23-13-6-7-14(19)25-16(13)15(12)24-11-5-3-4-10(8-11)18(20,21)22;1-22-16(26)11-8-23-12-5-6-13(18)25-15(12)14(11)24-10-4-2-3-9(7-10)17(19,20)21/h3-9H,2H2,1H3,(H,23,24);2-8H,1H3,(H,22,26)(H,23,24)
InChIKeyZVZYHNUYDCZIQA-UHFFFAOYSA-N
MW776.52 g/mol
LogP9.63
Rot. Bonds7

About 6-chloro-N-methyl-4-[3-(trifluoromethyl)anilino]-1,5-naphthyridine-3-carboxamide;ethyl 6-chloro-4-[3-(trifluoromethyl)anilino]-1,5-naphthyridine-3-carboxylate

6-chloro-N-methyl-4-[3-(trifluoromethyl)anilino]-1,5-naphthyridine-3-carboxamide;ethyl 6-chloro-4-[3-(trifluoromethyl)anilino]-1,5-naphthyridine-3-carboxylate (PubChem CID 162235597) has the molecular formula C35H25Cl2F6N7O3 and a molecular weight of 776.52 g/mol. Its IUPAC name is 6-chloro-N-methyl-4-[3-(trifluoromethyl)anilino]-1,5-naphthyridine-3-carboxamide;ethyl 6-chloro-4-[3-(trifluoromethyl)anilino]-1,5-naphthyridine-3-carboxylate.

Molecular Properties

Compound Name6-chloro-N-methyl-4-[3-(trifluoromethyl)anilino]-1,5-naphthyridine-3-carboxamide;ethyl 6-chloro-4-[3-(trifluoromethyl)anilino]-1,5-naphthyridine-3-carboxylate
PubChem CID162235597
Molecular FormulaC35H25Cl2F6N7O3
Molecular Weight776.52 g/mol
Exact Mass775.13
IUPAC Name6-chloro-N-methyl-4-[3-(trifluoromethyl)anilino]-1,5-naphthyridine-3-carboxamide;ethyl 6-chloro-4-[3-(trifluoromethyl)anilino]-1,5-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(Cl)nc2c1Nc1cccc(C(F)(F)F)c1.CNC(=O)c1cnc2ccc(Cl)nc2c1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H13ClF3N3O2.C17H12ClF3N4O/c1-2-27-17(26)12-9-23-13-6-7-14(19)25-16(13)15(12)24-11-5-3-4-10(8-11)18(20,21)22;1-22-16(26)11-8-23-12-5-6-13(18)25-15(12)14(11)24-10-4-2-3-9(7-10)17(19,20)21/h3-9H,2H2,1H3,(H,23,24);2-8H,1H3,(H,22,26)(H,23,24)
InChIKeyZVZYHNUYDCZIQA-UHFFFAOYSA-N
XLogP9.63
TPSA131.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.52
LogP ≤ 59.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]-6-(2-oxo-1H-pyridin-4-yl)-1,5-naphthyridine-3-carboxylate
CID 156014276
Ethyl 4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]-6-pyridin-4-yl-1,5-naphthyridine-3-carboxylate
CID 156021830
Ethyl 4-[4-(3-chlorophenyl)piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylate
CID 17757057
ethyl 4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]-6-(6-oxo-1H-pyridin-3-yl)-1,5-naphthyridine-3-carboxylate
CID 156009775
Ethyl 4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]-6-(2-methyl-4-pyridinyl)-1,5-naphthyridine-3-carboxylate
CID 156018459
Ethyl 6-(4-aminophenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]-1,5-naphthyridine-3-carboxylate
CID 156021346
Ethyl 6-(4-carbamoylphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]-1,5-naphthyridine-3-carboxylate
CID 156022015
Ethyl 4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]-6-(2,6-dimethyl-4-pyridinyl)-1,5-naphthyridine-3-carboxylate
CID 156017711
Ethyl 6-(3,5-dichlorophenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]-1,5-naphthyridine-3-carboxylate
CID 156019719
Ethyl 4-[[4-(morpholin-4-ylmethyl)cyclohexyl]amino]-6-pyridin-4-yl-1,5-naphthyridine-3-carboxylate
CID 171345850
Ethyl 4-[(3-chlorophenyl)amino]-7-(trifluoromethyl)quinoline-3-carboxylate
CID 15997535
Ethyl 4-[(2-chloro-4-fluorophenyl)amino]-7-(trifluoromethyl)quinoline-3-carboxylate
CID 22333847

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-methyl-4-[3-(trifluoromethyl)anilino]-1,5-naphthyridine-3-carboxamide;ethyl 6-chloro-4-[3-(trifluoromethyl)anilino]-1,5-naphthyridine-3-carboxylate?
The IUPAC name of 6-chloro-N-methyl-4-[3-(trifluoromethyl)anilino]-1,5-naphthyridine-3-carboxamide;ethyl 6-chloro-4-[3-(trifluoromethyl)anilino]-1,5-naphthyridine-3-carboxylate (CID 162235597) is 6-chloro-N-methyl-4-[3-(trifluoromethyl)anilino]-1,5-naphthyridine-3-carboxamide;ethyl 6-chloro-4-[3-(trifluoromethyl)anilino]-1,5-naphthyridine-3-carboxylate.
What is the SMILES notation for 6-chloro-N-methyl-4-[3-(trifluoromethyl)anilino]-1,5-naphthyridine-3-carboxamide;ethyl 6-chloro-4-[3-(trifluoromethyl)anilino]-1,5-naphthyridine-3-carboxylate?
The canonical SMILES for 6-chloro-N-methyl-4-[3-(trifluoromethyl)anilino]-1,5-naphthyridine-3-carboxamide;ethyl 6-chloro-4-[3-(trifluoromethyl)anilino]-1,5-naphthyridine-3-carboxylate is CCOC(=O)c1cnc2ccc(Cl)nc2c1Nc1cccc(C(F)(F)F)c1.CNC(=O)c1cnc2ccc(Cl)nc2c1Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 6-chloro-N-methyl-4-[3-(trifluoromethyl)anilino]-1,5-naphthyridine-3-carboxamide;ethyl 6-chloro-4-[3-(trifluoromethyl)anilino]-1,5-naphthyridine-3-carboxylate?
The InChIKey is ZVZYHNUYDCZIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N3O2.C17H12ClF3N4O/c1-2-27-17(26)12-9-23-13-6-7-14(19)25-16(13)15(12)24-11-5-3-4-10(8-11)18(20,21)22;1-22-16(26)11-8-23-12-5-6-13(18)25-15(12)14(11)24-10-4-2-3-9(7-10)17(19,20)21/h3-9H,2H2,1H3,(H,23,24);2-8H,1H3,(H,22,26)(H,23,24).
What are the key properties of 6-chloro-N-methyl-4-[3-(trifluoromethyl)anilino]-1,5-naphthyridine-3-carboxamide;ethyl 6-chloro-4-[3-(trifluoromethyl)anilino]-1,5-naphthyridine-3-carboxylate?
6-chloro-N-methyl-4-[3-(trifluoromethyl)anilino]-1,5-naphthyridine-3-carboxamide;ethyl 6-chloro-4-[3-(trifluoromethyl)anilino]-1,5-naphthyridine-3-carboxylate has a molecular weight of 776.52 g/mol, XLogP of 9.63, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-methyl-4-[3-(trifluoromethyl)anilino]-1,5-naphthyridine-3-carboxamide;ethyl 6-chloro-4-[3-(trifluoromethyl)anilino]-1,5-naphthyridine-3-carboxylate is sourced from PubChem (CID 162235597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).