2-[6,8-difluoro-3-[(1S)-1-(6-methoxy-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinolin-2-yl]isoindole-1,3-dione

C28H19F2N5O4 — CID 146592071

IUPAC2-[6,8-difluoro-3-[(1S)-1-(6-methoxy-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinolin-2-yl]isoindole-1,3-dione
SMILESCOc1ccc(-n2cccn2)c([C@H](C)Oc2cc3cc(F)cc(F)c3nc2N2C(=O)c3ccccc3C2=O)n1
InChIInChI=1S/C28H19F2N5O4/c1-15(24-21(34-11-5-10-31-34)8-9-23(32-24)38-2)39-22-13-16-12-17(29)14-20(30)25(16)33-26(22)35-27(36)18-6-3-4-7-19(18)28(35)37/h3-15H,1-2H3/t15-/m0/s1
InChIKeyHEZMHHUUVAVGIN-HNNXBMFYSA-N
MW527.49 g/mol
LogP5.04
Rot. Bonds6

About 2-[6,8-difluoro-3-[(1S)-1-(6-methoxy-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinolin-2-yl]isoindole-1,3-dione

2-[6,8-difluoro-3-[(1S)-1-(6-methoxy-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinolin-2-yl]isoindole-1,3-dione (PubChem CID 146592071) has the molecular formula C28H19F2N5O4 and a molecular weight of 527.49 g/mol. Its IUPAC name is 2-[6,8-difluoro-3-[(1S)-1-(6-methoxy-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinolin-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[6,8-difluoro-3-[(1S)-1-(6-methoxy-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinolin-2-yl]isoindole-1,3-dione
PubChem CID146592071
Molecular FormulaC28H19F2N5O4
Molecular Weight527.49 g/mol
Exact Mass527.14
IUPAC Name2-[6,8-difluoro-3-[(1S)-1-(6-methoxy-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinolin-2-yl]isoindole-1,3-dione
SMILESCOc1ccc(-n2cccn2)c([C@H](C)Oc2cc3cc(F)cc(F)c3nc2N2C(=O)c3ccccc3C2=O)n1
InChIInChI=1S/C28H19F2N5O4/c1-15(24-21(34-11-5-10-31-34)8-9-23(32-24)38-2)39-22-13-16-12-17(29)14-20(30)25(16)33-26(22)35-27(36)18-6-3-4-7-19(18)28(35)37/h3-15H,1-2H3/t15-/m0/s1
InChIKeyHEZMHHUUVAVGIN-HNNXBMFYSA-N
XLogP5.04
TPSA99.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.49
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6,8-difluoro-3-[(1S)-1-(6-methoxy-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinolin-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[6,8-difluoro-3-[(1S)-1-(6-methoxy-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinolin-2-yl]isoindole-1,3-dione (CID 146592071) is 2-[6,8-difluoro-3-[(1S)-1-(6-methoxy-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinolin-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[6,8-difluoro-3-[(1S)-1-(6-methoxy-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinolin-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[6,8-difluoro-3-[(1S)-1-(6-methoxy-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinolin-2-yl]isoindole-1,3-dione is COc1ccc(-n2cccn2)c([C@H](C)Oc2cc3cc(F)cc(F)c3nc2N2C(=O)c3ccccc3C2=O)n1.
What is the InChIKey of 2-[6,8-difluoro-3-[(1S)-1-(6-methoxy-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinolin-2-yl]isoindole-1,3-dione?
The InChIKey is HEZMHHUUVAVGIN-HNNXBMFYSA-N. The full InChI is InChI=1S/C28H19F2N5O4/c1-15(24-21(34-11-5-10-31-34)8-9-23(32-24)38-2)39-22-13-16-12-17(29)14-20(30)25(16)33-26(22)35-27(36)18-6-3-4-7-19(18)28(35)37/h3-15H,1-2H3/t15-/m0/s1.
What are the key properties of 2-[6,8-difluoro-3-[(1S)-1-(6-methoxy-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinolin-2-yl]isoindole-1,3-dione?
2-[6,8-difluoro-3-[(1S)-1-(6-methoxy-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinolin-2-yl]isoindole-1,3-dione has a molecular weight of 527.49 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6,8-difluoro-3-[(1S)-1-(6-methoxy-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinolin-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 146592071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).