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

C25H27F3N6O2 — CID 163722913

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

1-[(1R)-2,2,2-trifluoro-1-[3-[7-[(2S)-1-methoxypropan-2-yl]oxyquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine (PubChem CID 163722913) has the molecular formula C25H27F3N6O2 and a molecular weight of 500.53 g/mol. Its IUPAC name is 1-[(1R)-2,2,2-trifluoro-1-[3-[7-[(2S)-1-methoxypropan-2-yl]oxyquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine.

Molecular Properties

• Compound Name: 1-[(1R)-2,2,2-trifluoro-1-[3-[7-[(2S)-1-methoxypropan-2-yl]oxyquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine
• PubChem CID: 163722913
• Molecular Formula: C25H27F3N6O2
• Molecular Weight: 500.53 g/mol
• Exact Mass: 500.21
• IUPAC Name: 1-[(1R)-2,2,2-trifluoro-1-[3-[7-[(2S)-1-methoxypropan-2-yl]oxyquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine
• SMILES: COC[C@H](C)Oc1ccc2ccc(-c3nnc4ccc([C@@H](N5CCC(N)C5)C(F)(F)F)cn34)nc2c1
• InChI: InChI=1S/C25H27F3N6O2/c1-15(14-35-2)36-19-6-3-16-4-7-20(30-21(16)11-19)24-32-31-22-8-5-17(12-34(22)24)23(25(26,27)28)33-10-9-18(29)13-33/h3-8,11-12,15,18,23H,9-10,13-14,29H2,1-2H3/t15-,18?,23+/m0/s1
• InChIKey: KTCNDDZOLITNSR-DNOZTFATSA-N
• XLogP: 3.99
• TPSA: 90.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.53
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[(1R)-2,2,2-trifluoro-1-[3-[7-[(2S)-1-methoxypropan-2-yl]oxyquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine (CID 163722913) is 1-[(1R)-2,2,2-trifluoro-1-[3-[7-[(2S)-1-methoxypropan-2-yl]oxyquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine.

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

The canonical SMILES for 1-[(1R)-2,2,2-trifluoro-1-[3-[7-[(2S)-1-methoxypropan-2-yl]oxyquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine is COC[C@H](C)Oc1ccc2ccc(-c3nnc4ccc([C@@H](N5CCC(N)C5)C(F)(F)F)cn34)nc2c1.

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

The InChIKey is KTCNDDZOLITNSR-DNOZTFATSA-N. The full InChI is InChI=1S/C25H27F3N6O2/c1-15(14-35-2)36-19-6-3-16-4-7-20(30-21(16)11-19)24-32-31-22-8-5-17(12-34(22)24)23(25(26,27)28)33-10-9-18(29)13-33/h3-8,11-12,15,18,23H,9-10,13-14,29H2,1-2H3/t15-,18?,23+/m0/s1.

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

1-[(1R)-2,2,2-trifluoro-1-[3-[7-[(2S)-1-methoxypropan-2-yl]oxyquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine has a molecular weight of 500.53 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-2,2,2-trifluoro-1-[3-[7-[(2S)-1-methoxypropan-2-yl]oxyquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine is sourced from PubChem (CID 163722913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).