methyl 2-[4-[2-[[4-chloro-3-[(2-cyanoacetyl)amino]-2-pyridinyl]amino]ethyl]phenyl]-6-fluorobenzoate

C24H20ClFN4O3 — CID 67131120

IUPACmethyl 2-[4-[2-[[4-chloro-3-[(2-cyanoacetyl)amino]-2-pyridinyl]amino]ethyl]phenyl]-6-fluorobenzoate
SMILESCOC(=O)c1c(F)cccc1-c1ccc(CCNc2nccc(Cl)c2NC(=O)CC#N)cc1
InChIInChI=1S/C24H20ClFN4O3/c1-33-24(32)21-17(3-2-4-19(21)26)16-7-5-15(6-8-16)10-13-28-23-22(18(25)11-14-29-23)30-20(31)9-12-27/h2-8,11,14H,9-10,13H2,1H3,(H,28,29)(H,30,31)
InChIKeyAZIREEQYBDXHIY-UHFFFAOYSA-N
MW466.90 g/mol
LogP4.83
Rot. Bonds8

About methyl 2-[4-[2-[[4-chloro-3-[(2-cyanoacetyl)amino]-2-pyridinyl]amino]ethyl]phenyl]-6-fluorobenzoate

methyl 2-[4-[2-[[4-chloro-3-[(2-cyanoacetyl)amino]-2-pyridinyl]amino]ethyl]phenyl]-6-fluorobenzoate (PubChem CID 67131120) has the molecular formula C24H20ClFN4O3 and a molecular weight of 466.90 g/mol. Its IUPAC name is methyl 2-[4-[2-[[4-chloro-3-[(2-cyanoacetyl)amino]-2-pyridinyl]amino]ethyl]phenyl]-6-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[4-[2-[[4-chloro-3-[(2-cyanoacetyl)amino]-2-pyridinyl]amino]ethyl]phenyl]-6-fluorobenzoate
PubChem CID67131120
Molecular FormulaC24H20ClFN4O3
Molecular Weight466.90 g/mol
Exact Mass466.12
IUPAC Namemethyl 2-[4-[2-[[4-chloro-3-[(2-cyanoacetyl)amino]-2-pyridinyl]amino]ethyl]phenyl]-6-fluorobenzoate
SMILESCOC(=O)c1c(F)cccc1-c1ccc(CCNc2nccc(Cl)c2NC(=O)CC#N)cc1
InChIInChI=1S/C24H20ClFN4O3/c1-33-24(32)21-17(3-2-4-19(21)26)16-7-5-15(6-8-16)10-13-28-23-22(18(25)11-14-29-23)30-20(31)9-12-27/h2-8,11,14H,9-10,13H2,1H3,(H,28,29)(H,30,31)
InChIKeyAZIREEQYBDXHIY-UHFFFAOYSA-N
XLogP4.83
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.90
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[4-[2-[[4-chloro-3-[(2-cyanoacetyl)amino]-2-pyridinyl]amino]ethyl]phenyl]-6-fluorobenzoate with MolForge

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Related Compounds

N-[4-chloro-2-[2-[4-[3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]phenyl]ethylamino]-3-pyridinyl]-2-cyanoacetamide
CID 67131300
N-[4-chloro-2-[[(1R)-1-[4-(2-cyano-3-fluorophenyl)phenyl]ethyl]amino]-3-pyridinyl]-2-cyanoacetamide
CID 11259064
methyl 2-[4-[[[3-(3-cyanopropanoylamino)-4-methyl-2-pyridinyl]amino]methyl]phenyl]-6-methylbenzoate
CID 11744072
methyl 2-[(2-cyanoacetyl)amino]-3-fluorobenzoate
CID 83294015
methyl 2-chloro-6-[(2-cyanoacetyl)amino]benzoate
CID 168520573
methyl 2-[4-(2-aminopropan-2-yl)phenyl]-6-fluorobenzoate
CID 22349880
2-cyano-N-(2,6-difluorophenyl)acetamide
CID 13174846
methyl 2-fluoro-6-(2,3,4,5,6-pentachlorophenyl)benzoate
CID 134635064
N-(6-chloro-2-fluoro-3-methoxyphenyl)-2-cyanoacetamide
CID 168521238
2-cyano-N-(2-ethoxy-6-fluorophenyl)acetamide
CID 168522527
methyl 2-(2,4-dichlorophenyl)-6-fluorobenzoate
CID 119010018
N-[4-chloro-2-[1-[4-[3-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]phenyl]ethylamino]-3-pyridinyl]-3,3,3-trifluoropropanamide
CID 10075786

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-[[4-chloro-3-[(2-cyanoacetyl)amino]-2-pyridinyl]amino]ethyl]phenyl]-6-fluorobenzoate?
The IUPAC name of methyl 2-[4-[2-[[4-chloro-3-[(2-cyanoacetyl)amino]-2-pyridinyl]amino]ethyl]phenyl]-6-fluorobenzoate (CID 67131120) is methyl 2-[4-[2-[[4-chloro-3-[(2-cyanoacetyl)amino]-2-pyridinyl]amino]ethyl]phenyl]-6-fluorobenzoate.
What is the SMILES notation for methyl 2-[4-[2-[[4-chloro-3-[(2-cyanoacetyl)amino]-2-pyridinyl]amino]ethyl]phenyl]-6-fluorobenzoate?
The canonical SMILES for methyl 2-[4-[2-[[4-chloro-3-[(2-cyanoacetyl)amino]-2-pyridinyl]amino]ethyl]phenyl]-6-fluorobenzoate is COC(=O)c1c(F)cccc1-c1ccc(CCNc2nccc(Cl)c2NC(=O)CC#N)cc1.
What is the InChIKey of methyl 2-[4-[2-[[4-chloro-3-[(2-cyanoacetyl)amino]-2-pyridinyl]amino]ethyl]phenyl]-6-fluorobenzoate?
The InChIKey is AZIREEQYBDXHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN4O3/c1-33-24(32)21-17(3-2-4-19(21)26)16-7-5-15(6-8-16)10-13-28-23-22(18(25)11-14-29-23)30-20(31)9-12-27/h2-8,11,14H,9-10,13H2,1H3,(H,28,29)(H,30,31).
What are the key properties of methyl 2-[4-[2-[[4-chloro-3-[(2-cyanoacetyl)amino]-2-pyridinyl]amino]ethyl]phenyl]-6-fluorobenzoate?
methyl 2-[4-[2-[[4-chloro-3-[(2-cyanoacetyl)amino]-2-pyridinyl]amino]ethyl]phenyl]-6-fluorobenzoate has a molecular weight of 466.90 g/mol, XLogP of 4.83, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-[[4-chloro-3-[(2-cyanoacetyl)amino]-2-pyridinyl]amino]ethyl]phenyl]-6-fluorobenzoate is sourced from PubChem (CID 67131120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).