methyl 2-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methylamino]benzoate

C33H25Cl2FN4O4 — CID 166066332

IUPACmethyl 2-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methylamino]benzoate
SMILESCOC(=O)c1ccccc1NCc1ccnc(Nc2cccc(-c3cccc(-c4ccc(C=O)c(OC)n4)c3Cl)c2Cl)c1F
InChIInChI=1S/C33H25Cl2FN4O4/c1-43-32-20(18-41)13-14-26(40-32)23-10-5-8-21(28(23)34)22-9-6-12-27(29(22)35)39-31-30(36)19(15-16-37-31)17-38-25-11-4-3-7-24(25)33(42)44-2/h3-16,18,38H,17H2,1-2H3,(H,37,39)
InChIKeyMQNQKPLRRUWQAL-UHFFFAOYSA-N
MW631.49 g/mol
LogP8.22
Rot. Bonds10

About methyl 2-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methylamino]benzoate

methyl 2-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methylamino]benzoate (PubChem CID 166066332) has the molecular formula C33H25Cl2FN4O4 and a molecular weight of 631.49 g/mol. Its IUPAC name is methyl 2-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methylamino]benzoate
PubChem CID166066332
Molecular FormulaC33H25Cl2FN4O4
Molecular Weight631.49 g/mol
Exact Mass630.12
IUPAC Namemethyl 2-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methylamino]benzoate
SMILESCOC(=O)c1ccccc1NCc1ccnc(Nc2cccc(-c3cccc(-c4ccc(C=O)c(OC)n4)c3Cl)c2Cl)c1F
InChIInChI=1S/C33H25Cl2FN4O4/c1-43-32-20(18-41)13-14-26(40-32)23-10-5-8-21(28(23)34)22-9-6-12-27(29(22)35)39-31-30(36)19(15-16-37-31)17-38-25-11-4-3-7-24(25)33(42)44-2/h3-16,18,38H,17H2,1-2H3,(H,37,39)
InChIKeyMQNQKPLRRUWQAL-UHFFFAOYSA-N
XLogP8.22
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.49
LogP ≤ 58.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methylamino]benzoate?
The IUPAC name of methyl 2-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methylamino]benzoate (CID 166066332) is methyl 2-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methylamino]benzoate.
What is the SMILES notation for methyl 2-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methylamino]benzoate?
The canonical SMILES for methyl 2-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methylamino]benzoate is COC(=O)c1ccccc1NCc1ccnc(Nc2cccc(-c3cccc(-c4ccc(C=O)c(OC)n4)c3Cl)c2Cl)c1F.
What is the InChIKey of methyl 2-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methylamino]benzoate?
The InChIKey is MQNQKPLRRUWQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25Cl2FN4O4/c1-43-32-20(18-41)13-14-26(40-32)23-10-5-8-21(28(23)34)22-9-6-12-27(29(22)35)39-31-30(36)19(15-16-37-31)17-38-25-11-4-3-7-24(25)33(42)44-2/h3-16,18,38H,17H2,1-2H3,(H,37,39).
What are the key properties of methyl 2-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methylamino]benzoate?
methyl 2-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methylamino]benzoate has a molecular weight of 631.49 g/mol, XLogP of 8.22, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methylamino]benzoate is sourced from PubChem (CID 166066332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).