(3R,4S)-4-[(2R)-2-chloropropoxy]-1-[(1R)-2,2,2-trifluoro-1-[3-(6-fluoro-7-methoxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine

C25H25ClF4N6O2 — CID 148881771

About (3R,4S)-4-[(2R)-2-chloropropoxy]-1-[(1R)-2,2,2-trifluoro-1-[3-(6-fluoro-7-methoxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine

(3R,4S)-4-[(2R)-2-chloropropoxy]-1-[(1R)-2,2,2-trifluoro-1-[3-(6-fluoro-7-methoxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine (PubChem CID 148881771) has the molecular formula C25H25ClF4N6O2 and a molecular weight of 552.96 g/mol. Its IUPAC name is (3R,4S)-4-[(2R)-2-chloropropoxy]-1-[(1R)-2,2,2-trifluoro-1-[3-(6-fluoro-7-methoxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine.

Molecular Properties

• Compound Name: (3R,4S)-4-[(2R)-2-chloropropoxy]-1-[(1R)-2,2,2-trifluoro-1-[3-(6-fluoro-7-methoxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine
• PubChem CID: 148881771
• Molecular Formula: C25H25ClF4N6O2
• Molecular Weight: 552.96 g/mol
• Exact Mass: 552.17
• IUPAC Name: (3R,4S)-4-[(2R)-2-chloropropoxy]-1-[(1R)-2,2,2-trifluoro-1-[3-(6-fluoro-7-methoxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine
• SMILES: COc1cc2nc(-c3nnc4ccc([C@@H](N5C[C@@H](N)[C@@H](OC[C@@H](C)Cl)C5)C(F)(F)F)cn34)ccc2cc1F
• InChI: InChI=1S/C25H25ClF4N6O2/c1-13(26)12-38-21-11-35(10-17(21)31)23(25(28,29)30)15-4-6-22-33-34-24(36(22)9-15)18-5-3-14-7-16(27)20(37-2)8-19(14)32-18/h3-9,13,17,21,23H,10-12,31H2,1-2H3/t13-,17-,21+,23-/m1/s1
• InChIKey: PDFIEQJFROQYAQ-NSUVOTPGSA-N
• XLogP: 4.35
• TPSA: 90.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.96
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[(2R)-2-chloropropoxy]-1-[(1R)-2,2,2-trifluoro-1-[3-(6-fluoro-7-methoxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine?

The IUPAC name of (3R,4S)-4-[(2R)-2-chloropropoxy]-1-[(1R)-2,2,2-trifluoro-1-[3-(6-fluoro-7-methoxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine (CID 148881771) is (3R,4S)-4-[(2R)-2-chloropropoxy]-1-[(1R)-2,2,2-trifluoro-1-[3-(6-fluoro-7-methoxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine.

What is the SMILES notation for (3R,4S)-4-[(2R)-2-chloropropoxy]-1-[(1R)-2,2,2-trifluoro-1-[3-(6-fluoro-7-methoxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine?

The canonical SMILES for (3R,4S)-4-[(2R)-2-chloropropoxy]-1-[(1R)-2,2,2-trifluoro-1-[3-(6-fluoro-7-methoxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine is COc1cc2nc(-c3nnc4ccc([C@@H](N5C[C@@H](N)[C@@H](OC[C@@H](C)Cl)C5)C(F)(F)F)cn34)ccc2cc1F.

What is the InChIKey of (3R,4S)-4-[(2R)-2-chloropropoxy]-1-[(1R)-2,2,2-trifluoro-1-[3-(6-fluoro-7-methoxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine?

The InChIKey is PDFIEQJFROQYAQ-NSUVOTPGSA-N. The full InChI is InChI=1S/C25H25ClF4N6O2/c1-13(26)12-38-21-11-35(10-17(21)31)23(25(28,29)30)15-4-6-22-33-34-24(36(22)9-15)18-5-3-14-7-16(27)20(37-2)8-19(14)32-18/h3-9,13,17,21,23H,10-12,31H2,1-2H3/t13-,17-,21+,23-/m1/s1.

What are the key properties of (3R,4S)-4-[(2R)-2-chloropropoxy]-1-[(1R)-2,2,2-trifluoro-1-[3-(6-fluoro-7-methoxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine?

(3R,4S)-4-[(2R)-2-chloropropoxy]-1-[(1R)-2,2,2-trifluoro-1-[3-(6-fluoro-7-methoxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine has a molecular weight of 552.96 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-4-[(2R)-2-chloropropoxy]-1-[(1R)-2,2,2-trifluoro-1-[3-(6-fluoro-7-methoxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine is sourced from PubChem (CID 148881771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).