6-chloro-2-[(4-fluorophenyl)methylamino]-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide

C28H25ClF4N6O2 — CID 58228208

About 6-chloro-2-[(4-fluorophenyl)methylamino]-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide

6-chloro-2-[(4-fluorophenyl)methylamino]-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide (PubChem CID 58228208) has the molecular formula C28H25ClF4N6O2 and a molecular weight of 588.99 g/mol. Its IUPAC name is 6-chloro-2-[(4-fluorophenyl)methylamino]-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-2-[(4-fluorophenyl)methylamino]-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
• PubChem CID: 58228208
• Molecular Formula: C28H25ClF4N6O2
• Molecular Weight: 588.99 g/mol
• Exact Mass: 588.17
• IUPAC Name: 6-chloro-2-[(4-fluorophenyl)methylamino]-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
• SMILES: O=C(NCC(c1cnc(C(F)(F)F)nc1)N1CCOCC1)c1c(Cl)ccc2nc(NCc3ccc(F)cc3)ccc12
• InChI: InChI=1S/C28H25ClF4N6O2/c29-21-6-7-22-20(5-8-24(38-22)34-13-17-1-3-19(30)4-2-17)25(21)26(40)35-16-23(39-9-11-41-12-10-39)18-14-36-27(37-15-18)28(31,32)33/h1-8,14-15,23H,9-13,16H2,(H,34,38)(H,35,40)
• InChIKey: QGMZQSYZMPAWQS-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 92.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.99
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(4-fluorophenyl)methylamino]-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?

The IUPAC name of 6-chloro-2-[(4-fluorophenyl)methylamino]-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide (CID 58228208) is 6-chloro-2-[(4-fluorophenyl)methylamino]-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide.

What is the SMILES notation for 6-chloro-2-[(4-fluorophenyl)methylamino]-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?

The canonical SMILES for 6-chloro-2-[(4-fluorophenyl)methylamino]-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide is O=C(NCC(c1cnc(C(F)(F)F)nc1)N1CCOCC1)c1c(Cl)ccc2nc(NCc3ccc(F)cc3)ccc12.

What is the InChIKey of 6-chloro-2-[(4-fluorophenyl)methylamino]-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?

The InChIKey is QGMZQSYZMPAWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF4N6O2/c29-21-6-7-22-20(5-8-24(38-22)34-13-17-1-3-19(30)4-2-17)25(21)26(40)35-16-23(39-9-11-41-12-10-39)18-14-36-27(37-15-18)28(31,32)33/h1-8,14-15,23H,9-13,16H2,(H,34,38)(H,35,40).

What are the key properties of 6-chloro-2-[(4-fluorophenyl)methylamino]-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?

6-chloro-2-[(4-fluorophenyl)methylamino]-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide has a molecular weight of 588.99 g/mol, XLogP of 5.25, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-2-[(4-fluorophenyl)methylamino]-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide is sourced from PubChem (CID 58228208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).