(3R)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxy-N-methylpyrrolidine-1-carboxamide

C25H27F3N4O2 — CID 171658375

About (3R)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxy-N-methylpyrrolidine-1-carboxamide

(3R)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxy-N-methylpyrrolidine-1-carboxamide (PubChem CID 171658375) has the molecular formula C25H27F3N4O2 and a molecular weight of 472.51 g/mol. Its IUPAC name is (3R)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxy-N-methylpyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: (3R)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxy-N-methylpyrrolidine-1-carboxamide
• PubChem CID: 171658375
• Molecular Formula: C25H27F3N4O2
• Molecular Weight: 472.51 g/mol
• Exact Mass: 472.21
• IUPAC Name: (3R)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxy-N-methylpyrrolidine-1-carboxamide
• SMILES: CNC(=O)N1CC[C@@](OC)(c2ccc3nccc(N[C@H](C)c4cccc(C(F)F)c4F)c3c2)C1
• InChI: InChI=1S/C25H27F3N4O2/c1-15(17-5-4-6-18(22(17)26)23(27)28)31-21-9-11-30-20-8-7-16(13-19(20)21)25(34-3)10-12-32(14-25)24(33)29-2/h4-9,11,13,15,23H,10,12,14H2,1-3H3,(H,29,33)(H,30,31)/t15-,25+/m1/s1
• InChIKey: KONCCPGIBULZRZ-BZQUYTCOSA-N
• XLogP: 5.37
• TPSA: 66.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.51
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxy-N-methylpyrrolidine-1-carboxamide?

The IUPAC name of (3R)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxy-N-methylpyrrolidine-1-carboxamide (CID 171658375) is (3R)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxy-N-methylpyrrolidine-1-carboxamide.

What is the SMILES notation for (3R)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxy-N-methylpyrrolidine-1-carboxamide?

The canonical SMILES for (3R)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxy-N-methylpyrrolidine-1-carboxamide is CNC(=O)N1CC[C@@](OC)(c2ccc3nccc(N[C@H](C)c4cccc(C(F)F)c4F)c3c2)C1.

What is the InChIKey of (3R)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxy-N-methylpyrrolidine-1-carboxamide?

The InChIKey is KONCCPGIBULZRZ-BZQUYTCOSA-N. The full InChI is InChI=1S/C25H27F3N4O2/c1-15(17-5-4-6-18(22(17)26)23(27)28)31-21-9-11-30-20-8-7-16(13-19(20)21)25(34-3)10-12-32(14-25)24(33)29-2/h4-9,11,13,15,23H,10,12,14H2,1-3H3,(H,29,33)(H,30,31)/t15-,25+/m1/s1.

What are the key properties of (3R)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxy-N-methylpyrrolidine-1-carboxamide?

(3R)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxy-N-methylpyrrolidine-1-carboxamide has a molecular weight of 472.51 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxy-N-methylpyrrolidine-1-carboxamide is sourced from PubChem (CID 171658375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).