methyl 2-[4-[(1R)-1-[[4-chloro-3-[(2-cyanoacetyl)amino]-2-pyridinyl]amino]ethyl]phenyl]-6-fluorobenzoate

C24H20ClFN4O3 — CID 11442712

IUPACmethyl 2-[4-[(1R)-1-[[4-chloro-3-[(2-cyanoacetyl)amino]-2-pyridinyl]amino]ethyl]phenyl]-6-fluorobenzoate
SMILESCOC(=O)c1c(F)cccc1-c1ccc([C@@H](C)Nc2nccc(Cl)c2NC(=O)CC#N)cc1
InChIInChI=1S/C24H20ClFN4O3/c1-14(29-23-22(18(25)11-13-28-23)30-20(31)10-12-27)15-6-8-16(9-7-15)17-4-3-5-19(26)21(17)24(32)33-2/h3-9,11,13-14H,10H2,1-2H3,(H,28,29)(H,30,31)/t14-/m1/s1
InChIKeyMUTKNBYEVNZQBV-CQSZACIVSA-N
MW466.90 g/mol
LogP5.35
Rot. Bonds7

About methyl 2-[4-[(1R)-1-[[4-chloro-3-[(2-cyanoacetyl)amino]-2-pyridinyl]amino]ethyl]phenyl]-6-fluorobenzoate

methyl 2-[4-[(1R)-1-[[4-chloro-3-[(2-cyanoacetyl)amino]-2-pyridinyl]amino]ethyl]phenyl]-6-fluorobenzoate (PubChem CID 11442712) has the molecular formula C24H20ClFN4O3 and a molecular weight of 466.90 g/mol. Its IUPAC name is methyl 2-[4-[(1R)-1-[[4-chloro-3-[(2-cyanoacetyl)amino]-2-pyridinyl]amino]ethyl]phenyl]-6-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[4-[(1R)-1-[[4-chloro-3-[(2-cyanoacetyl)amino]-2-pyridinyl]amino]ethyl]phenyl]-6-fluorobenzoate
PubChem CID11442712
Molecular FormulaC24H20ClFN4O3
Molecular Weight466.90 g/mol
Exact Mass466.12
IUPAC Namemethyl 2-[4-[(1R)-1-[[4-chloro-3-[(2-cyanoacetyl)amino]-2-pyridinyl]amino]ethyl]phenyl]-6-fluorobenzoate
SMILESCOC(=O)c1c(F)cccc1-c1ccc([C@@H](C)Nc2nccc(Cl)c2NC(=O)CC#N)cc1
InChIInChI=1S/C24H20ClFN4O3/c1-14(29-23-22(18(25)11-13-28-23)30-20(31)10-12-27)15-6-8-16(9-7-15)17-4-3-5-19(26)21(17)24(32)33-2/h3-9,11,13-14H,10H2,1-2H3,(H,28,29)(H,30,31)/t14-/m1/s1
InChIKeyMUTKNBYEVNZQBV-CQSZACIVSA-N
XLogP5.35
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.90
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[4-[(1R)-1-[[4-chloro-3-[(2-cyanoacetyl)amino]-2-pyridinyl]amino]ethyl]phenyl]-6-fluorobenzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-chloro-6-[4-[(1R)-1-[[4-chloro-3-[(2-cyanoacetyl)amino]-2-pyridinyl]amino]ethyl]phenyl]benzoate
CID 11386138
methyl 4-chloro-2-[4-[(1R)-1-[[4-chloro-3-[(2-cyanoacetyl)amino]-2-pyridinyl]amino]ethyl]phenyl]benzoate
CID 11167607
N-[4-chloro-2-[[(1R)-1-[4-[3-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]phenyl]ethyl]amino]-3-pyridinyl]-2-cyanoacetamide
CID 11363856
Methyl 2-[4-[[[3-[(2-cyanoacetyl)amino]-4-methyl-2-pyridinyl]amino]methyl]-3-fluorophenyl]-6-fluorobenzoate
CID 44411294
Methyl 2-fluoro-6-[3-fluoro-4-[[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 16047262
Methyl 2-[4-[[[3-[(2-cyanoacetyl)amino]-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 44401932
4''-[(3-Pentanoylamino-pyridin-2-ylamino)-methyl]-biphenyl-2-carboxylic acid methyl ester
CID 44402075
Methyl 2-[4-[[[3-[(2-methoxyacetyl)amino]-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 10001334
4''-{[3-(3,3,3-Trifluoro-propionylamino)-pyridin-2-ylamino]-methyl}-biphenyl-2-carboxylic acid methyl ester
CID 10388673
Methyl 2-[4-[[[3-[(2-methylsulfonylacetyl)amino]-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 10456579
N-[4-chloro-2-[[(1R)-1-[4-(2-cyano-3-fluorophenyl)phenyl]ethyl]amino]-3-pyridinyl]-2-cyanoacetamide
CID 11259064
2-(4-{[3-(2-Cyano-acetylamino)-4-methyl-pyridin-2-ylamino]-methyl}-cyclohexyl)-benzoic acid methyl ester
CID 44391962

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(1R)-1-[[4-chloro-3-[(2-cyanoacetyl)amino]-2-pyridinyl]amino]ethyl]phenyl]-6-fluorobenzoate?
The IUPAC name of methyl 2-[4-[(1R)-1-[[4-chloro-3-[(2-cyanoacetyl)amino]-2-pyridinyl]amino]ethyl]phenyl]-6-fluorobenzoate (CID 11442712) is methyl 2-[4-[(1R)-1-[[4-chloro-3-[(2-cyanoacetyl)amino]-2-pyridinyl]amino]ethyl]phenyl]-6-fluorobenzoate.
What is the SMILES notation for methyl 2-[4-[(1R)-1-[[4-chloro-3-[(2-cyanoacetyl)amino]-2-pyridinyl]amino]ethyl]phenyl]-6-fluorobenzoate?
The canonical SMILES for methyl 2-[4-[(1R)-1-[[4-chloro-3-[(2-cyanoacetyl)amino]-2-pyridinyl]amino]ethyl]phenyl]-6-fluorobenzoate is COC(=O)c1c(F)cccc1-c1ccc([C@@H](C)Nc2nccc(Cl)c2NC(=O)CC#N)cc1.
What is the InChIKey of methyl 2-[4-[(1R)-1-[[4-chloro-3-[(2-cyanoacetyl)amino]-2-pyridinyl]amino]ethyl]phenyl]-6-fluorobenzoate?
The InChIKey is MUTKNBYEVNZQBV-CQSZACIVSA-N. The full InChI is InChI=1S/C24H20ClFN4O3/c1-14(29-23-22(18(25)11-13-28-23)30-20(31)10-12-27)15-6-8-16(9-7-15)17-4-3-5-19(26)21(17)24(32)33-2/h3-9,11,13-14H,10H2,1-2H3,(H,28,29)(H,30,31)/t14-/m1/s1.
What are the key properties of methyl 2-[4-[(1R)-1-[[4-chloro-3-[(2-cyanoacetyl)amino]-2-pyridinyl]amino]ethyl]phenyl]-6-fluorobenzoate?
methyl 2-[4-[(1R)-1-[[4-chloro-3-[(2-cyanoacetyl)amino]-2-pyridinyl]amino]ethyl]phenyl]-6-fluorobenzoate has a molecular weight of 466.90 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(1R)-1-[[4-chloro-3-[(2-cyanoacetyl)amino]-2-pyridinyl]amino]ethyl]phenyl]-6-fluorobenzoate is sourced from PubChem (CID 11442712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).