4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;3-(cyclopropylmethyl)-5-(3-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid

C44H36ClF3N8O5 — CID 159276451

About 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;3-(cyclopropylmethyl)-5-(3-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid

4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;3-(cyclopropylmethyl)-5-(3-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid (PubChem CID 159276451) has the molecular formula C44H36ClF3N8O5 and a molecular weight of 849.27 g/mol. Its IUPAC name is 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;3-(cyclopropylmethyl)-5-(3-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;3-(cyclopropylmethyl)-5-(3-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
• PubChem CID: 159276451
• Molecular Formula: C44H36ClF3N8O5
• Molecular Weight: 849.27 g/mol
• Exact Mass: 848.24
• IUPAC Name: 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;3-(cyclopropylmethyl)-5-(3-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
• SMILES: CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1.Cc1cccc(Nc2nc3cc(C(=O)O)ccc3c3cnc(CC4CC4)nc23)c1
• InChI: InChI=1S/C23H20N4O2.C21H16ClF3N4O3/c1-13-3-2-4-16(9-13)25-22-21-18(12-24-20(27-21)10-14-5-6-14)17-8-7-15(23(28)29)11-19(17)26-22;1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-4,7-9,11-12,14H,5-6,10H2,1H3,(H,25,26)(H,28,29);2-11H,1H3,(H,26,30)(H2,28,29,31)
• InChIKey: KYJCTXFYCKIWIZ-UHFFFAOYSA-N
• XLogP: 10.43
• TPSA: 180.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.27
LogP ≤ 5	10.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;3-(cyclopropylmethyl)-5-(3-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid?

The IUPAC name of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;3-(cyclopropylmethyl)-5-(3-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid (CID 159276451) is 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;3-(cyclopropylmethyl)-5-(3-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid.

What is the SMILES notation for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;3-(cyclopropylmethyl)-5-(3-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid?

The canonical SMILES for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;3-(cyclopropylmethyl)-5-(3-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid is CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1.Cc1cccc(Nc2nc3cc(C(=O)O)ccc3c3cnc(CC4CC4)nc23)c1.

What is the InChIKey of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;3-(cyclopropylmethyl)-5-(3-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid?

The InChIKey is KYJCTXFYCKIWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2.C21H16ClF3N4O3/c1-13-3-2-4-16(9-13)25-22-21-18(12-24-20(27-21)10-14-5-6-14)17-8-7-15(23(28)29)11-19(17)26-22;1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-4,7-9,11-12,14H,5-6,10H2,1H3,(H,25,26)(H,28,29);2-11H,1H3,(H,26,30)(H2,28,29,31).

What are the key properties of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;3-(cyclopropylmethyl)-5-(3-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid?

4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;3-(cyclopropylmethyl)-5-(3-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid has a molecular weight of 849.27 g/mol, XLogP of 10.43, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;3-(cyclopropylmethyl)-5-(3-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid is sourced from PubChem (CID 159276451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).