2-[2-[6-[(1R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxyethanol;dihydrochloride

C23H25Cl2F3N6O2 — CID 86707530

IUPAC2-[2-[6-[(1R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxyethanol;dihydrochloride
SMILESCl.Cl.N[C@H]1CCN([C@H](c2ccc3nnc(-c4ccc5cccc(OCCO)c5n4)n3c2)C(F)(F)F)C1
InChIInChI=1S/C23H23F3N6O2.2ClH/c24-23(25,26)21(31-9-8-16(27)13-31)15-5-7-19-29-30-22(32(19)12-15)17-6-4-14-2-1-3-18(20(14)28-17)34-11-10-33;;/h1-7,12,16,21,33H,8-11,13,27H2;2*1H/t16-,21+;;/m0../s1
InChIKeyIIAWAVKTLQITJJ-GRTIZPKUSA-N
MW545.39 g/mol
LogP3.80
Rot. Bonds6

About 2-[2-[6-[(1R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxyethanol;dihydrochloride

2-[2-[6-[(1R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxyethanol;dihydrochloride (PubChem CID 86707530) has the molecular formula C23H25Cl2F3N6O2 and a molecular weight of 545.39 g/mol. Its IUPAC name is 2-[2-[6-[(1R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxyethanol;dihydrochloride.

Molecular Properties

Compound Name2-[2-[6-[(1R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxyethanol;dihydrochloride
PubChem CID86707530
Molecular FormulaC23H25Cl2F3N6O2
Molecular Weight545.39 g/mol
Exact Mass544.14
IUPAC Name2-[2-[6-[(1R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxyethanol;dihydrochloride
SMILESCl.Cl.N[C@H]1CCN([C@H](c2ccc3nnc(-c4ccc5cccc(OCCO)c5n4)n3c2)C(F)(F)F)C1
InChIInChI=1S/C23H23F3N6O2.2ClH/c24-23(25,26)21(31-9-8-16(27)13-31)15-5-7-19-29-30-22(32(19)12-15)17-6-4-14-2-1-3-18(20(14)28-17)34-11-10-33;;/h1-7,12,16,21,33H,8-11,13,27H2;2*1H/t16-,21+;;/m0../s1
InChIKeyIIAWAVKTLQITJJ-GRTIZPKUSA-N
XLogP3.80
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.39
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[2-[6-[(1R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxyethanol;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-[(1R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxyethanol;dihydrochloride?
The IUPAC name of 2-[2-[6-[(1R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxyethanol;dihydrochloride (CID 86707530) is 2-[2-[6-[(1R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxyethanol;dihydrochloride.
What is the SMILES notation for 2-[2-[6-[(1R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxyethanol;dihydrochloride?
The canonical SMILES for 2-[2-[6-[(1R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxyethanol;dihydrochloride is Cl.Cl.N[C@H]1CCN([C@H](c2ccc3nnc(-c4ccc5cccc(OCCO)c5n4)n3c2)C(F)(F)F)C1.
What is the InChIKey of 2-[2-[6-[(1R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxyethanol;dihydrochloride?
The InChIKey is IIAWAVKTLQITJJ-GRTIZPKUSA-N. The full InChI is InChI=1S/C23H23F3N6O2.2ClH/c24-23(25,26)21(31-9-8-16(27)13-31)15-5-7-19-29-30-22(32(19)12-15)17-6-4-14-2-1-3-18(20(14)28-17)34-11-10-33;;/h1-7,12,16,21,33H,8-11,13,27H2;2*1H/t16-,21+;;/m0../s1.
What are the key properties of 2-[2-[6-[(1R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxyethanol;dihydrochloride?
2-[2-[6-[(1R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxyethanol;dihydrochloride has a molecular weight of 545.39 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-[(1R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxyethanol;dihydrochloride is sourced from PubChem (CID 86707530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).