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

C27H31ClF3N7O2 — CID 58228359

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

6-chloro-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide (PubChem CID 58228359) has the molecular formula C27H31ClF3N7O2 and a molecular weight of 578.04 g/mol. Its IUPAC name is 6-chloro-2-[(3S)-3-(dimethylamino)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-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
• PubChem CID: 58228359
• Molecular Formula: C27H31ClF3N7O2
• Molecular Weight: 578.04 g/mol
• Exact Mass: 577.22
• IUPAC Name: 6-chloro-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
• SMILES: CN(C)[C@H]1CCN(c2ccc3c(C(=O)NCC(c4cnc(C(F)(F)F)nc4)N4CCOCC4)c(Cl)ccc3n2)C1
• InChI: InChI=1S/C27H31ClF3N7O2/c1-36(2)18-7-8-38(16-18)23-6-3-19-21(35-23)5-4-20(28)24(19)25(39)32-15-22(37-9-11-40-12-10-37)17-13-33-26(34-14-17)27(29,30)31/h3-6,13-14,18,22H,7-12,15-16H2,1-2H3,(H,32,39)/t18-,22?/m0/s1
• InChIKey: IQCWBOXXZPCCCC-HXBUSHRASA-N
• XLogP: 3.64
• TPSA: 86.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.04
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(3S)-3-(dimethylamino)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-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide (CID 58228359) is 6-chloro-2-[(3S)-3-(dimethylamino)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-[(3S)-3-(dimethylamino)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-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide is CN(C)[C@H]1CCN(c2ccc3c(C(=O)NCC(c4cnc(C(F)(F)F)nc4)N4CCOCC4)c(Cl)ccc3n2)C1.

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

The InChIKey is IQCWBOXXZPCCCC-HXBUSHRASA-N. The full InChI is InChI=1S/C27H31ClF3N7O2/c1-36(2)18-7-8-38(16-18)23-6-3-19-21(35-23)5-4-20(28)24(19)25(39)32-15-22(37-9-11-40-12-10-37)17-13-33-26(34-14-17)27(29,30)31/h3-6,13-14,18,22H,7-12,15-16H2,1-2H3,(H,32,39)/t18-,22?/m0/s1.

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

6-chloro-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide has a molecular weight of 578.04 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide is sourced from PubChem (CID 58228359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).