methyl 2-[6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6,8-difluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetate

C32H22F2N6O5 — CID 146638820

IUPACmethyl 2-[6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6,8-difluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetate
SMILESCOC(=O)Cn1ncc2cc(-n3cccn3)c([C@H](C)Oc3cc4cc(F)cc(F)c4nc3N3C(=O)c4ccccc4C3=O)cc21
InChIInChI=1S/C32H22F2N6O5/c1-17(23-14-25-19(11-26(23)38-9-5-8-35-38)15-36-39(25)16-28(41)44-2)45-27-12-18-10-20(33)13-24(34)29(18)37-30(27)40-31(42)21-6-3-4-7-22(21)32(40)43/h3-15,17H,16H2,1-2H3/t17-/m0/s1
InChIKeyQMDBHUWJRZMWQQ-KRWDZBQOSA-N
MW608.56 g/mol
LogP5.16
Rot. Bonds7

About methyl 2-[6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6,8-difluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetate

methyl 2-[6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6,8-difluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetate (PubChem CID 146638820) has the molecular formula C32H22F2N6O5 and a molecular weight of 608.56 g/mol. Its IUPAC name is methyl 2-[6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6,8-difluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6,8-difluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetate
PubChem CID146638820
Molecular FormulaC32H22F2N6O5
Molecular Weight608.56 g/mol
Exact Mass608.16
IUPAC Namemethyl 2-[6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6,8-difluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetate
SMILESCOC(=O)Cn1ncc2cc(-n3cccn3)c([C@H](C)Oc3cc4cc(F)cc(F)c4nc3N3C(=O)c4ccccc4C3=O)cc21
InChIInChI=1S/C32H22F2N6O5/c1-17(23-14-25-19(11-26(23)38-9-5-8-35-38)15-36-39(25)16-28(41)44-2)45-27-12-18-10-20(33)13-24(34)29(18)37-30(27)40-31(42)21-6-3-4-7-22(21)32(40)43/h3-15,17H,16H2,1-2H3/t17-/m0/s1
InChIKeyQMDBHUWJRZMWQQ-KRWDZBQOSA-N
XLogP5.16
TPSA121.44 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.56
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 2-[6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6,8-difluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6,8-difluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetate?
The IUPAC name of methyl 2-[6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6,8-difluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetate (CID 146638820) is methyl 2-[6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6,8-difluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6,8-difluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetate?
The canonical SMILES for methyl 2-[6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6,8-difluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetate is COC(=O)Cn1ncc2cc(-n3cccn3)c([C@H](C)Oc3cc4cc(F)cc(F)c4nc3N3C(=O)c4ccccc4C3=O)cc21.
What is the InChIKey of methyl 2-[6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6,8-difluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetate?
The InChIKey is QMDBHUWJRZMWQQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C32H22F2N6O5/c1-17(23-14-25-19(11-26(23)38-9-5-8-35-38)15-36-39(25)16-28(41)44-2)45-27-12-18-10-20(33)13-24(34)29(18)37-30(27)40-31(42)21-6-3-4-7-22(21)32(40)43/h3-15,17H,16H2,1-2H3/t17-/m0/s1.
What are the key properties of methyl 2-[6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6,8-difluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetate?
methyl 2-[6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6,8-difluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetate has a molecular weight of 608.56 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6,8-difluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetate is sourced from PubChem (CID 146638820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).