methyl 6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-3-fluoro-5-pyrazol-1-ylpyridine-2-carboxylate

C29H19F2N5O5 — CID 146591804

IUPACmethyl 6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-3-fluoro-5-pyrazol-1-ylpyridine-2-carboxylate
SMILESCOC(=O)c1nc([C@H](C)Oc2cc3cc(F)ccc3nc2N2C(=O)c3ccccc3C2=O)c(-n2cccn2)cc1F
InChIInChI=1S/C29H19F2N5O5/c1-15(24-22(35-11-5-10-32-35)14-20(31)25(34-24)29(39)40-2)41-23-13-16-12-17(30)8-9-21(16)33-26(23)36-27(37)18-6-3-4-7-19(18)28(36)38/h3-15H,1-2H3/t15-/m0/s1
InChIKeyFMNGKUCTMSKIGH-HNNXBMFYSA-N
MW555.50 g/mol
LogP4.82
Rot. Bonds6

About methyl 6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-3-fluoro-5-pyrazol-1-ylpyridine-2-carboxylate

methyl 6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-3-fluoro-5-pyrazol-1-ylpyridine-2-carboxylate (PubChem CID 146591804) has the molecular formula C29H19F2N5O5 and a molecular weight of 555.50 g/mol. Its IUPAC name is methyl 6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-3-fluoro-5-pyrazol-1-ylpyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-3-fluoro-5-pyrazol-1-ylpyridine-2-carboxylate
PubChem CID146591804
Molecular FormulaC29H19F2N5O5
Molecular Weight555.50 g/mol
Exact Mass555.14
IUPAC Namemethyl 6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-3-fluoro-5-pyrazol-1-ylpyridine-2-carboxylate
SMILESCOC(=O)c1nc([C@H](C)Oc2cc3cc(F)ccc3nc2N2C(=O)c3ccccc3C2=O)c(-n2cccn2)cc1F
InChIInChI=1S/C29H19F2N5O5/c1-15(24-22(35-11-5-10-32-35)14-20(31)25(34-24)29(39)40-2)41-23-13-16-12-17(30)8-9-21(16)33-26(23)36-27(37)18-6-3-4-7-19(18)28(36)38/h3-15H,1-2H3/t15-/m0/s1
InChIKeyFMNGKUCTMSKIGH-HNNXBMFYSA-N
XLogP4.82
TPSA116.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.50
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-3-fluoro-5-pyrazol-1-ylpyridine-2-carboxylate?
The IUPAC name of methyl 6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-3-fluoro-5-pyrazol-1-ylpyridine-2-carboxylate (CID 146591804) is methyl 6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-3-fluoro-5-pyrazol-1-ylpyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-3-fluoro-5-pyrazol-1-ylpyridine-2-carboxylate?
The canonical SMILES for methyl 6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-3-fluoro-5-pyrazol-1-ylpyridine-2-carboxylate is COC(=O)c1nc([C@H](C)Oc2cc3cc(F)ccc3nc2N2C(=O)c3ccccc3C2=O)c(-n2cccn2)cc1F.
What is the InChIKey of methyl 6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-3-fluoro-5-pyrazol-1-ylpyridine-2-carboxylate?
The InChIKey is FMNGKUCTMSKIGH-HNNXBMFYSA-N. The full InChI is InChI=1S/C29H19F2N5O5/c1-15(24-22(35-11-5-10-32-35)14-20(31)25(34-24)29(39)40-2)41-23-13-16-12-17(30)8-9-21(16)33-26(23)36-27(37)18-6-3-4-7-19(18)28(36)38/h3-15H,1-2H3/t15-/m0/s1.
What are the key properties of methyl 6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-3-fluoro-5-pyrazol-1-ylpyridine-2-carboxylate?
methyl 6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-3-fluoro-5-pyrazol-1-ylpyridine-2-carboxylate has a molecular weight of 555.50 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-3-fluoro-5-pyrazol-1-ylpyridine-2-carboxylate is sourced from PubChem (CID 146591804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).