2-[[6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-yl-2-pyridinyl]oxy]ethyl acetate

C31H24FN5O6 — CID 146592101

IUPAC2-[[6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-yl-2-pyridinyl]oxy]ethyl acetate
SMILESCC(=O)OCCOc1ccc(-n2cccn2)c([C@H](C)Oc2cc3cc(F)ccc3nc2N2C(=O)c3ccccc3C2=O)n1
InChIInChI=1S/C31H24FN5O6/c1-18(28-25(36-13-5-12-33-36)10-11-27(35-28)42-15-14-41-19(2)38)43-26-17-20-16-21(32)8-9-24(20)34-29(26)37-30(39)22-6-3-4-7-23(22)31(37)40/h3-13,16-18H,14-15H2,1-2H3/t18-/m0/s1
InChIKeyIQWXYTPFIIBRFV-SFHVURJKSA-N
MW581.56 g/mol
LogP4.84
Rot. Bonds9

About 2-[[6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-yl-2-pyridinyl]oxy]ethyl acetate

2-[[6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-yl-2-pyridinyl]oxy]ethyl acetate (PubChem CID 146592101) has the molecular formula C31H24FN5O6 and a molecular weight of 581.56 g/mol. Its IUPAC name is 2-[[6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-yl-2-pyridinyl]oxy]ethyl acetate.

Molecular Properties

Compound Name2-[[6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-yl-2-pyridinyl]oxy]ethyl acetate
PubChem CID146592101
Molecular FormulaC31H24FN5O6
Molecular Weight581.56 g/mol
Exact Mass581.17
IUPAC Name2-[[6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-yl-2-pyridinyl]oxy]ethyl acetate
SMILESCC(=O)OCCOc1ccc(-n2cccn2)c([C@H](C)Oc2cc3cc(F)ccc3nc2N2C(=O)c3ccccc3C2=O)n1
InChIInChI=1S/C31H24FN5O6/c1-18(28-25(36-13-5-12-33-36)10-11-27(35-28)42-15-14-41-19(2)38)43-26-17-20-16-21(32)8-9-24(20)34-29(26)37-30(39)22-6-3-4-7-23(22)31(37)40/h3-13,16-18H,14-15H2,1-2H3/t18-/m0/s1
InChIKeyIQWXYTPFIIBRFV-SFHVURJKSA-N
XLogP4.84
TPSA125.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.56
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-yl-2-pyridinyl]oxy]ethyl acetate?
The IUPAC name of 2-[[6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-yl-2-pyridinyl]oxy]ethyl acetate (CID 146592101) is 2-[[6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-yl-2-pyridinyl]oxy]ethyl acetate.
What is the SMILES notation for 2-[[6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-yl-2-pyridinyl]oxy]ethyl acetate?
The canonical SMILES for 2-[[6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-yl-2-pyridinyl]oxy]ethyl acetate is CC(=O)OCCOc1ccc(-n2cccn2)c([C@H](C)Oc2cc3cc(F)ccc3nc2N2C(=O)c3ccccc3C2=O)n1.
What is the InChIKey of 2-[[6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-yl-2-pyridinyl]oxy]ethyl acetate?
The InChIKey is IQWXYTPFIIBRFV-SFHVURJKSA-N. The full InChI is InChI=1S/C31H24FN5O6/c1-18(28-25(36-13-5-12-33-36)10-11-27(35-28)42-15-14-41-19(2)38)43-26-17-20-16-21(32)8-9-24(20)34-29(26)37-30(39)22-6-3-4-7-23(22)31(37)40/h3-13,16-18H,14-15H2,1-2H3/t18-/m0/s1.
What are the key properties of 2-[[6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-yl-2-pyridinyl]oxy]ethyl acetate?
2-[[6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-yl-2-pyridinyl]oxy]ethyl acetate has a molecular weight of 581.56 g/mol, XLogP of 4.84, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-yl-2-pyridinyl]oxy]ethyl acetate is sourced from PubChem (CID 146592101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).