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

C23H22F4N6O2 — CID 71004839

IUPAC2-[2-[6-[(1R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-6-fluoroquinolin-8-yl]oxyethanol
SMILESN[C@H]1CCN([C@H](c2ccc3nnc(-c4ccc5cc(F)cc(OCCO)c5n4)n3c2)C(F)(F)F)C1
InChIInChI=1S/C23H22F4N6O2/c24-15-9-13-1-3-17(29-20(13)18(10-15)35-8-7-34)22-31-30-19-4-2-14(11-33(19)22)21(23(25,26)27)32-6-5-16(28)12-32/h1-4,9-11,16,21,34H,5-8,12,28H2/t16-,21+/m0/s1
InChIKeyAAMOGBNQNYGVGZ-HRAATJIYSA-N
MW490.46 g/mol
LogP3.09
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]-6-fluoroquinolin-8-yl]oxyethanol

2-[2-[6-[(1R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-6-fluoroquinolin-8-yl]oxyethanol (PubChem CID 71004839) has the molecular formula C23H22F4N6O2 and a molecular weight of 490.46 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]-6-fluoroquinolin-8-yl]oxyethanol.

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]-6-fluoroquinolin-8-yl]oxyethanol
PubChem CID71004839
Molecular FormulaC23H22F4N6O2
Molecular Weight490.46 g/mol
Exact Mass490.17
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]-6-fluoroquinolin-8-yl]oxyethanol
SMILESN[C@H]1CCN([C@H](c2ccc3nnc(-c4ccc5cc(F)cc(OCCO)c5n4)n3c2)C(F)(F)F)C1
InChIInChI=1S/C23H22F4N6O2/c24-15-9-13-1-3-17(29-20(13)18(10-15)35-8-7-34)22-31-30-19-4-2-14(11-33(19)22)21(23(25,26)27)32-6-5-16(28)12-32/h1-4,9-11,16,21,34H,5-8,12,28H2/t16-,21+/m0/s1
InChIKeyAAMOGBNQNYGVGZ-HRAATJIYSA-N
XLogP3.09
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.46
LogP ≤ 53.09
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]-6-fluoroquinolin-8-yl]oxyethanol 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]-6-fluoroquinolin-8-yl]oxyethanol?
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]-6-fluoroquinolin-8-yl]oxyethanol (CID 71004839) 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]-6-fluoroquinolin-8-yl]oxyethanol.
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]-6-fluoroquinolin-8-yl]oxyethanol?
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]-6-fluoroquinolin-8-yl]oxyethanol is N[C@H]1CCN([C@H](c2ccc3nnc(-c4ccc5cc(F)cc(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]-6-fluoroquinolin-8-yl]oxyethanol?
The InChIKey is AAMOGBNQNYGVGZ-HRAATJIYSA-N. The full InChI is InChI=1S/C23H22F4N6O2/c24-15-9-13-1-3-17(29-20(13)18(10-15)35-8-7-34)22-31-30-19-4-2-14(11-33(19)22)21(23(25,26)27)32-6-5-16(28)12-32/h1-4,9-11,16,21,34H,5-8,12,28H2/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]-6-fluoroquinolin-8-yl]oxyethanol?
2-[2-[6-[(1R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-6-fluoroquinolin-8-yl]oxyethanol has a molecular weight of 490.46 g/mol, XLogP of 3.09, 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]-6-fluoroquinolin-8-yl]oxyethanol is sourced from PubChem (CID 71004839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).