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

C27H16F3N5O3 — CID 146591836

IUPAC2-[6,8-difluoro-3-[1-(5-fluoro-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinolin-2-yl]isoindole-1,3-dione
SMILESCC(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
InChIKeyDPOJNGHYDXKLRF-UHFFFAOYSA-N
MW515.45 g/mol
LogP5.17
Rot. Bonds5

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

2-[6,8-difluoro-3-[1-(5-fluoro-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinolin-2-yl]isoindole-1,3-dione (PubChem CID 146591836) has the molecular formula C27H16F3N5O3 and a molecular weight of 515.45 g/mol. Its IUPAC name is 2-[6,8-difluoro-3-[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-[1-(5-fluoro-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinolin-2-yl]isoindole-1,3-dione
PubChem CID146591836
Molecular FormulaC27H16F3N5O3
Molecular Weight515.45 g/mol
Exact Mass515.12
IUPAC Name2-[6,8-difluoro-3-[1-(5-fluoro-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinolin-2-yl]isoindole-1,3-dione
SMILESCC(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
InChIKeyDPOJNGHYDXKLRF-UHFFFAOYSA-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-[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

Related Compounds

2-amino-3-{(1S)-1-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]ethoxy}quinoline-6-carboxamide
CID 155294521
N-methyl-4-(quinolin-2-ylmethoxy)-N-([1,2,4]triazolo[1,5-a]pyridin-6-yl)benzamide
CID 56596177
N-methyl-4-(quinolin-2-ylmethoxy)-N-([1,2,4]triazolo[1,5-a]pyridin-7-yl)benzamide
CID 56596178
2-amino-8-fluoro-3-[(1S)-1-(5-fluoro-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinoline-6-carboxamide
CID 146591864
2-amino-3-[(1S)-1-(5-fluoro-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinoline-6-carboxamide
CID 146592045
US10457677, Example 113
CID 134325514
US10457677, Example 204
CID 134325540
N-benzoyl-N-[2-(4-methoxy-phenyl)-2H-pyrazolo[3,4-c]quinolin-4-yl]-benzamide
CID 23643558
N-(2-(4-methoxyphenyl)-2H-pyrazolo[3,4-c]quinolin-4-yl)benzamide
CID 44427587
2-amino-3-[(1S)-1-(4,5-difluoro-2-pyrazol-1-ylphenyl)ethoxy]quinoline-6-carboxamide
CID 162673556
US10266548, Example 25-3
CID 89487474
US9914731, Ex. No. 156
CID 118197732

Frequently Asked Questions

What is the IUPAC name of 2-[6,8-difluoro-3-[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-[1-(5-fluoro-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinolin-2-yl]isoindole-1,3-dione (CID 146591836) is 2-[6,8-difluoro-3-[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-[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-[1-(5-fluoro-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinolin-2-yl]isoindole-1,3-dione is CC(Oc1cc2cc(F)cc(F)c2nc1N1C(=O)c2ccccc2C1=O)c1ncc(F)cc1-n1cccn1.
What is the InChIKey of 2-[6,8-difluoro-3-[1-(5-fluoro-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinolin-2-yl]isoindole-1,3-dione?
The InChIKey is DPOJNGHYDXKLRF-UHFFFAOYSA-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.
What are the key properties of 2-[6,8-difluoro-3-[1-(5-fluoro-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinolin-2-yl]isoindole-1,3-dione?
2-[6,8-difluoro-3-[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-[1-(5-fluoro-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinolin-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 146591836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).