(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-[(2R)-1-methoxypropan-2-yl]oxyquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine

C25H27F3N6O2 — CID 71004959

About (3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-[(2R)-1-methoxypropan-2-yl]oxyquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine

(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-[(2R)-1-methoxypropan-2-yl]oxyquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine (PubChem CID 71004959) has the molecular formula C25H27F3N6O2 and a molecular weight of 500.53 g/mol. Its IUPAC name is (3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-[(2R)-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: (3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-[(2R)-1-methoxypropan-2-yl]oxyquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine
• PubChem CID: 71004959
• Molecular Formula: C25H27F3N6O2
• Molecular Weight: 500.53 g/mol
• Exact Mass: 500.21
• IUPAC Name: (3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-[(2R)-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)Oc1cccc2ccc(-c3nnc4ccc([C@@H](N5CC[C@H](N)C5)C(F)(F)F)cn34)nc12
• InChI: InChI=1S/C25H27F3N6O2/c1-15(14-35-2)36-20-5-3-4-16-6-8-19(30-22(16)20)24-32-31-21-9-7-17(12-34(21)24)23(25(26,27)28)33-11-10-18(29)13-33/h3-9,12,15,18,23H,10-11,13-14,29H2,1-2H3/t15-,18+,23-/m1/s1
• InChIKey: HCEMSYINHBWVJE-KFCXZAFISA-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 (3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-[(2R)-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 (3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-[(2R)-1-methoxypropan-2-yl]oxyquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine (CID 71004959) is (3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-[(2R)-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 (3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-[(2R)-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 (3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-[(2R)-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)Oc1cccc2ccc(-c3nnc4ccc([C@@H](N5CC[C@H](N)C5)C(F)(F)F)cn34)nc12.

What is the InChIKey of (3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-[(2R)-1-methoxypropan-2-yl]oxyquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine?

The InChIKey is HCEMSYINHBWVJE-KFCXZAFISA-N. The full InChI is InChI=1S/C25H27F3N6O2/c1-15(14-35-2)36-20-5-3-4-16-6-8-19(30-22(16)20)24-32-31-21-9-7-17(12-34(21)24)23(25(26,27)28)33-11-10-18(29)13-33/h3-9,12,15,18,23H,10-11,13-14,29H2,1-2H3/t15-,18+,23-/m1/s1.

What are the key properties of (3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-[(2R)-1-methoxypropan-2-yl]oxyquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine?

(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-[(2R)-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 (3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-[(2R)-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 71004959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).