1-O-tert-butyl 2-O-methyl (2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidine-1,2-dicarboxylate

C25H26ClF3N4O6 — CID 66650753

About 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidine-1,2-dicarboxylate (PubChem CID 66650753) has the molecular formula C25H26ClF3N4O6 and a molecular weight of 570.95 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidine-1,2-dicarboxylate
• PubChem CID: 66650753
• Molecular Formula: C25H26ClF3N4O6
• Molecular Weight: 570.95 g/mol
• Exact Mass: 570.15
• IUPAC Name: 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidine-1,2-dicarboxylate
• SMILES: COC(=O)[C@@H]1C[C@H](Oc2cc(-n3ccc(C(F)(F)F)n3)nc3c(Cl)c(OC)ccc23)CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C25H26ClF3N4O6/c1-24(2,3)39-23(35)32-12-13(10-15(32)22(34)37-5)38-17-11-19(33-9-8-18(31-33)25(27,28)29)30-21-14(17)6-7-16(36-4)20(21)26/h6-9,11,13,15H,10,12H2,1-5H3/t13-,15-/m0/s1
• InChIKey: QCHJYQSONKEFCH-ZFWWWQNUSA-N
• XLogP: 5.03
• TPSA: 105.01 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.95
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidine-1,2-dicarboxylate?

The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidine-1,2-dicarboxylate (CID 66650753) is 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidine-1,2-dicarboxylate.

What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidine-1,2-dicarboxylate?

The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@H](Oc2cc(-n3ccc(C(F)(F)F)n3)nc3c(Cl)c(OC)ccc23)CN1C(=O)OC(C)(C)C.

What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidine-1,2-dicarboxylate?

The InChIKey is QCHJYQSONKEFCH-ZFWWWQNUSA-N. The full InChI is InChI=1S/C25H26ClF3N4O6/c1-24(2,3)39-23(35)32-12-13(10-15(32)22(34)37-5)38-17-11-19(33-9-8-18(31-33)25(27,28)29)30-21-14(17)6-7-16(36-4)20(21)26/h6-9,11,13,15H,10,12H2,1-5H3/t13-,15-/m0/s1.

What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidine-1,2-dicarboxylate?

1-O-tert-butyl 2-O-methyl (2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidine-1,2-dicarboxylate has a molecular weight of 570.95 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 66650753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).