6-chloro-2-[3-(methylamino)pyrrolidin-1-yl]-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide

C26H29ClF3N7O2 — CID 76709218

About 6-chloro-2-[3-(methylamino)pyrrolidin-1-yl]-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide

6-chloro-2-[3-(methylamino)pyrrolidin-1-yl]-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide (PubChem CID 76709218) has the molecular formula C26H29ClF3N7O2 and a molecular weight of 564.01 g/mol. Its IUPAC name is 6-chloro-2-[3-(methylamino)pyrrolidin-1-yl]-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-2-[3-(methylamino)pyrrolidin-1-yl]-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
• PubChem CID: 76709218
• Molecular Formula: C26H29ClF3N7O2
• Molecular Weight: 564.01 g/mol
• Exact Mass: 563.20
• IUPAC Name: 6-chloro-2-[3-(methylamino)pyrrolidin-1-yl]-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
• SMILES: CNC1CCN(c2ccc3c(C(=O)NCC(c4cnc(C(F)(F)F)nc4)N4CCOCC4)c(Cl)ccc3n2)C1
• InChI: InChI=1S/C26H29ClF3N7O2/c1-31-17-6-7-37(15-17)22-5-2-18-20(35-22)4-3-19(27)23(18)24(38)32-14-21(36-8-10-39-11-9-36)16-12-33-25(34-13-16)26(28,29)30/h2-5,12-13,17,21,31H,6-11,14-15H2,1H3,(H,32,38)
• InChIKey: VEJRIUGJLKQZIQ-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 95.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.01
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[3-(methylamino)pyrrolidin-1-yl]-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?

The IUPAC name of 6-chloro-2-[3-(methylamino)pyrrolidin-1-yl]-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide (CID 76709218) is 6-chloro-2-[3-(methylamino)pyrrolidin-1-yl]-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide.

What is the SMILES notation for 6-chloro-2-[3-(methylamino)pyrrolidin-1-yl]-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?

The canonical SMILES for 6-chloro-2-[3-(methylamino)pyrrolidin-1-yl]-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide is CNC1CCN(c2ccc3c(C(=O)NCC(c4cnc(C(F)(F)F)nc4)N4CCOCC4)c(Cl)ccc3n2)C1.

What is the InChIKey of 6-chloro-2-[3-(methylamino)pyrrolidin-1-yl]-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?

The InChIKey is VEJRIUGJLKQZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClF3N7O2/c1-31-17-6-7-37(15-17)22-5-2-18-20(35-22)4-3-19(27)23(18)24(38)32-14-21(36-8-10-39-11-9-36)16-12-33-25(34-13-16)26(28,29)30/h2-5,12-13,17,21,31H,6-11,14-15H2,1H3,(H,32,38).

What are the key properties of 6-chloro-2-[3-(methylamino)pyrrolidin-1-yl]-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?

6-chloro-2-[3-(methylamino)pyrrolidin-1-yl]-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide has a molecular weight of 564.01 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-2-[3-(methylamino)pyrrolidin-1-yl]-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide is sourced from PubChem (CID 76709218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).