2-[6,8-difluoro-3-[(1S)-1-(5-fluoro-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinolin-2-yl]isoindole-1,3-dione

C27H16F3N5O3 — CID 146591834

IUPAC2-[6,8-difluoro-3-[(1S)-1-(5-fluoro-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinolin-2-yl]isoindole-1,3-dione
SMILESC[C@H](Oc1cc2cc(F)cc(F)c2nc1N1C(=O)c2ccccc2C1=O)c1ncc(F)cc1-n1cccn1
InChIInChI=1S/C27H16F3N5O3/c1-14(23-21(12-17(29)13-31-23)34-8-4-7-32-34)38-22-10-15-9-16(28)11-20(30)24(15)33-25(22)35-26(36)18-5-2-3-6-19(18)27(35)37/h2-14H,1H3/t14-/m0/s1
InChIKeyDPOJNGHYDXKLRF-AWEZNQCLSA-N
MW515.45 g/mol
LogP5.17
Rot. Bonds5

About 2-[6,8-difluoro-3-[(1S)-1-(5-fluoro-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinolin-2-yl]isoindole-1,3-dione

2-[6,8-difluoro-3-[(1S)-1-(5-fluoro-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinolin-2-yl]isoindole-1,3-dione (PubChem CID 146591834) has the molecular formula C27H16F3N5O3 and a molecular weight of 515.45 g/mol. Its IUPAC name is 2-[6,8-difluoro-3-[(1S)-1-(5-fluoro-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinolin-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[6,8-difluoro-3-[(1S)-1-(5-fluoro-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinolin-2-yl]isoindole-1,3-dione
PubChem CID146591834
Molecular FormulaC27H16F3N5O3
Molecular Weight515.45 g/mol
Exact Mass515.12
IUPAC Name2-[6,8-difluoro-3-[(1S)-1-(5-fluoro-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinolin-2-yl]isoindole-1,3-dione
SMILESC[C@H](Oc1cc2cc(F)cc(F)c2nc1N1C(=O)c2ccccc2C1=O)c1ncc(F)cc1-n1cccn1
InChIInChI=1S/C27H16F3N5O3/c1-14(23-21(12-17(29)13-31-23)34-8-4-7-32-34)38-22-10-15-9-16(28)11-20(30)24(15)33-25(22)35-26(36)18-5-2-3-6-19(18)27(35)37/h2-14H,1H3/t14-/m0/s1
InChIKeyDPOJNGHYDXKLRF-AWEZNQCLSA-N
XLogP5.17
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.45
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[6,8-difluoro-3-[(1S)-1-(5-fluoro-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinolin-2-yl]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[6,8-difluoro-3-[(1S)-1-(5-fluoro-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-(5-fluoro-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinolin-2-yl]isoindole-1,3-dione (CID 146591834) is 2-[6,8-difluoro-3-[(1S)-1-(5-fluoro-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-(5-fluoro-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-(5-fluoro-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinolin-2-yl]isoindole-1,3-dione is C[C@H](Oc1cc2cc(F)cc(F)c2nc1N1C(=O)c2ccccc2C1=O)c1ncc(F)cc1-n1cccn1.
What is the InChIKey of 2-[6,8-difluoro-3-[(1S)-1-(5-fluoro-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinolin-2-yl]isoindole-1,3-dione?
The InChIKey is DPOJNGHYDXKLRF-AWEZNQCLSA-N. The full InChI is InChI=1S/C27H16F3N5O3/c1-14(23-21(12-17(29)13-31-23)34-8-4-7-32-34)38-22-10-15-9-16(28)11-20(30)24(15)33-25(22)35-26(36)18-5-2-3-6-19(18)27(35)37/h2-14H,1H3/t14-/m0/s1.
What are the key properties of 2-[6,8-difluoro-3-[(1S)-1-(5-fluoro-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinolin-2-yl]isoindole-1,3-dione?
2-[6,8-difluoro-3-[(1S)-1-(5-fluoro-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinolin-2-yl]isoindole-1,3-dione has a molecular weight of 515.45 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6,8-difluoro-3-[(1S)-1-(5-fluoro-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinolin-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 146591834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).