4-[2-chloro-5-fluoro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]-7-[4-[cyano(methyl)boranyl]-2-ethylbutoxy]-6-fluoroquinoline-3-carbonitrile

C31H29BClF2N5O2 — CID 177021228

IUPAC4-[2-chloro-5-fluoro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]-7-[4-[cyano(methyl)boranyl]-2-ethylbutoxy]-6-fluoroquinoline-3-carbonitrile
SMILESCCC(CCB(C)C#N)COc1cc2ncc(C#N)c(Nc3cc(F)c(OCc4cccc(C)n4)cc3Cl)c2cc1F
InChIInChI=1S/C31H29BClF2N5O2/c1-4-20(8-9-32(3)18-37)16-41-30-13-27-23(10-25(30)34)31(21(14-36)15-38-27)40-28-12-26(35)29(11-24(28)33)42-17-22-7-5-6-19(2)39-22/h5-7,10-13,15,20H,4,8-9,16-17H2,1-3H3,(H,38,40)
InChIKeyRBRRMVQODMZWHL-UHFFFAOYSA-N
MW587.87 g/mol
LogP8.05
Rot. Bonds12

About 4-[2-chloro-5-fluoro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]-7-[4-[cyano(methyl)boranyl]-2-ethylbutoxy]-6-fluoroquinoline-3-carbonitrile

4-[2-chloro-5-fluoro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]-7-[4-[cyano(methyl)boranyl]-2-ethylbutoxy]-6-fluoroquinoline-3-carbonitrile (PubChem CID 177021228) has the molecular formula C31H29BClF2N5O2 and a molecular weight of 587.87 g/mol. Its IUPAC name is 4-[2-chloro-5-fluoro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]-7-[4-[cyano(methyl)boranyl]-2-ethylbutoxy]-6-fluoroquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[2-chloro-5-fluoro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]-7-[4-[cyano(methyl)boranyl]-2-ethylbutoxy]-6-fluoroquinoline-3-carbonitrile
PubChem CID177021228
Molecular FormulaC31H29BClF2N5O2
Molecular Weight587.87 g/mol
Exact Mass587.21
IUPAC Name4-[2-chloro-5-fluoro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]-7-[4-[cyano(methyl)boranyl]-2-ethylbutoxy]-6-fluoroquinoline-3-carbonitrile
SMILESCCC(CCB(C)C#N)COc1cc2ncc(C#N)c(Nc3cc(F)c(OCc4cccc(C)n4)cc3Cl)c2cc1F
InChIInChI=1S/C31H29BClF2N5O2/c1-4-20(8-9-32(3)18-37)16-41-30-13-27-23(10-25(30)34)31(21(14-36)15-38-27)40-28-12-26(35)29(11-24(28)33)42-17-22-7-5-6-19(2)39-22/h5-7,10-13,15,20H,4,8-9,16-17H2,1-3H3,(H,38,40)
InChIKeyRBRRMVQODMZWHL-UHFFFAOYSA-N
XLogP8.05
TPSA103.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.87
LogP ≤ 58.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[2-chloro-5-fluoro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]-7-[4-[cyano(methyl)boranyl]-2-ethylbutoxy]-6-fluoroquinoline-3-carbonitrile 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

7-(3-aminopropoxy)-4-[2-chloro-4-[(6-chloro-2-pyridinyl)methoxy]-5-fluoroanilino]-6-methoxyquinoline-3-carbonitrile
CID 177021098
7-(7-azaspiro[3.5]nonan-2-ylmethoxy)-4-[2-chloro-4-[(6-chloro-2-pyridinyl)methoxy]-5-fluoroanilino]-6-methoxyquinoline-3-carbonitrile
CID 177021274
4-(2,3-dichloroanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328902
4-(2-chloro-5-methoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328916
4-(3-chloro-2-fluoroanilino)quinoline-3-carbonitrile
CID 43669106
N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-methylquinolin-6-yl]benzamide
CID 158838037
4-(2-chloro-5-methylanilino)quinoline-3-carbonitrile
CID 107635172
N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-2-fluoroprop-2-enamide
CID 85471289
N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]buta-2,3-dienamide
CID 134556449
4-(5-chloro-2-fluoroanilino)quinoline-3-carbonitrile
CID 43669136
N-[7-(7-azaspiro[3.5]nonan-2-ylmethoxy)-4-[2-chloro-4-[(6-chloro-2-pyridinyl)methoxy]anilino]-3-cyanoquinolin-6-yl]acetamide
CID 177021208
6-chloro-4-(ethylamino)-7-methoxyquinoline-3-carbonitrile
CID 107623067

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-5-fluoro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]-7-[4-[cyano(methyl)boranyl]-2-ethylbutoxy]-6-fluoroquinoline-3-carbonitrile?
The IUPAC name of 4-[2-chloro-5-fluoro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]-7-[4-[cyano(methyl)boranyl]-2-ethylbutoxy]-6-fluoroquinoline-3-carbonitrile (CID 177021228) is 4-[2-chloro-5-fluoro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]-7-[4-[cyano(methyl)boranyl]-2-ethylbutoxy]-6-fluoroquinoline-3-carbonitrile.
What is the SMILES notation for 4-[2-chloro-5-fluoro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]-7-[4-[cyano(methyl)boranyl]-2-ethylbutoxy]-6-fluoroquinoline-3-carbonitrile?
The canonical SMILES for 4-[2-chloro-5-fluoro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]-7-[4-[cyano(methyl)boranyl]-2-ethylbutoxy]-6-fluoroquinoline-3-carbonitrile is CCC(CCB(C)C#N)COc1cc2ncc(C#N)c(Nc3cc(F)c(OCc4cccc(C)n4)cc3Cl)c2cc1F.
What is the InChIKey of 4-[2-chloro-5-fluoro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]-7-[4-[cyano(methyl)boranyl]-2-ethylbutoxy]-6-fluoroquinoline-3-carbonitrile?
The InChIKey is RBRRMVQODMZWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29BClF2N5O2/c1-4-20(8-9-32(3)18-37)16-41-30-13-27-23(10-25(30)34)31(21(14-36)15-38-27)40-28-12-26(35)29(11-24(28)33)42-17-22-7-5-6-19(2)39-22/h5-7,10-13,15,20H,4,8-9,16-17H2,1-3H3,(H,38,40).
What are the key properties of 4-[2-chloro-5-fluoro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]-7-[4-[cyano(methyl)boranyl]-2-ethylbutoxy]-6-fluoroquinoline-3-carbonitrile?
4-[2-chloro-5-fluoro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]-7-[4-[cyano(methyl)boranyl]-2-ethylbutoxy]-6-fluoroquinoline-3-carbonitrile has a molecular weight of 587.87 g/mol, XLogP of 8.05, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-5-fluoro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]-7-[4-[cyano(methyl)boranyl]-2-ethylbutoxy]-6-fluoroquinoline-3-carbonitrile is sourced from PubChem (CID 177021228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).