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

C24H20Cl2N4O3 — CID 11167607

IUPACmethyl 4-chloro-2-[4-[(1R)-1-[[4-chloro-3-[(2-cyanoacetyl)amino]-2-pyridinyl]amino]ethyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(Cl)cc1-c1ccc([C@@H](C)Nc2nccc(Cl)c2NC(=O)CC#N)cc1
InChIInChI=1S/C24H20Cl2N4O3/c1-14(29-23-22(20(26)10-12-28-23)30-21(31)9-11-27)15-3-5-16(6-4-15)19-13-17(25)7-8-18(19)24(32)33-2/h3-8,10,12-14H,9H2,1-2H3,(H,28,29)(H,30,31)/t14-/m1/s1
InChIKeyAFGWMUJUAMFDHR-CQSZACIVSA-N
MW483.36 g/mol
LogP5.87
Rot. Bonds7

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

methyl 4-chloro-2-[4-[(1R)-1-[[4-chloro-3-[(2-cyanoacetyl)amino]-2-pyridinyl]amino]ethyl]phenyl]benzoate (PubChem CID 11167607) has the molecular formula C24H20Cl2N4O3 and a molecular weight of 483.36 g/mol. Its IUPAC name is methyl 4-chloro-2-[4-[(1R)-1-[[4-chloro-3-[(2-cyanoacetyl)amino]-2-pyridinyl]amino]ethyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[4-[(1R)-1-[[4-chloro-3-[(2-cyanoacetyl)amino]-2-pyridinyl]amino]ethyl]phenyl]benzoate
PubChem CID11167607
Molecular FormulaC24H20Cl2N4O3
Molecular Weight483.36 g/mol
Exact Mass482.09
IUPAC Namemethyl 4-chloro-2-[4-[(1R)-1-[[4-chloro-3-[(2-cyanoacetyl)amino]-2-pyridinyl]amino]ethyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(Cl)cc1-c1ccc([C@@H](C)Nc2nccc(Cl)c2NC(=O)CC#N)cc1
InChIInChI=1S/C24H20Cl2N4O3/c1-14(29-23-22(20(26)10-12-28-23)30-21(31)9-11-27)15-3-5-16(6-4-15)19-13-17(25)7-8-18(19)24(32)33-2/h3-8,10,12-14H,9H2,1-2H3,(H,28,29)(H,30,31)/t14-/m1/s1
InChIKeyAFGWMUJUAMFDHR-CQSZACIVSA-N
XLogP5.87
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.36
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[4-[(1R)-1-[[4-chloro-3-[(2-cyanoacetyl)amino]-2-pyridinyl]amino]ethyl]phenyl]benzoate?
The IUPAC name of methyl 4-chloro-2-[4-[(1R)-1-[[4-chloro-3-[(2-cyanoacetyl)amino]-2-pyridinyl]amino]ethyl]phenyl]benzoate (CID 11167607) is methyl 4-chloro-2-[4-[(1R)-1-[[4-chloro-3-[(2-cyanoacetyl)amino]-2-pyridinyl]amino]ethyl]phenyl]benzoate.
What is the SMILES notation for methyl 4-chloro-2-[4-[(1R)-1-[[4-chloro-3-[(2-cyanoacetyl)amino]-2-pyridinyl]amino]ethyl]phenyl]benzoate?
The canonical SMILES for methyl 4-chloro-2-[4-[(1R)-1-[[4-chloro-3-[(2-cyanoacetyl)amino]-2-pyridinyl]amino]ethyl]phenyl]benzoate is COC(=O)c1ccc(Cl)cc1-c1ccc([C@@H](C)Nc2nccc(Cl)c2NC(=O)CC#N)cc1.
What is the InChIKey of methyl 4-chloro-2-[4-[(1R)-1-[[4-chloro-3-[(2-cyanoacetyl)amino]-2-pyridinyl]amino]ethyl]phenyl]benzoate?
The InChIKey is AFGWMUJUAMFDHR-CQSZACIVSA-N. The full InChI is InChI=1S/C24H20Cl2N4O3/c1-14(29-23-22(20(26)10-12-28-23)30-21(31)9-11-27)15-3-5-16(6-4-15)19-13-17(25)7-8-18(19)24(32)33-2/h3-8,10,12-14H,9H2,1-2H3,(H,28,29)(H,30,31)/t14-/m1/s1.
What are the key properties of methyl 4-chloro-2-[4-[(1R)-1-[[4-chloro-3-[(2-cyanoacetyl)amino]-2-pyridinyl]amino]ethyl]phenyl]benzoate?
methyl 4-chloro-2-[4-[(1R)-1-[[4-chloro-3-[(2-cyanoacetyl)amino]-2-pyridinyl]amino]ethyl]phenyl]benzoate has a molecular weight of 483.36 g/mol, XLogP of 5.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[4-[(1R)-1-[[4-chloro-3-[(2-cyanoacetyl)amino]-2-pyridinyl]amino]ethyl]phenyl]benzoate is sourced from PubChem (CID 11167607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).