methyl (3R)-1-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]pyrrolidine-3-carboxylate

C31H27Cl2FN4O4 — CID 166066311

IUPACmethyl (3R)-1-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CCN(Cc2ccnc(Nc3cccc(-c4cccc(-c5ccc(C=O)c(OC)n5)c4Cl)c3Cl)c2F)C1
InChIInChI=1S/C31H27Cl2FN4O4/c1-41-30-20(17-39)9-10-24(37-30)23-7-3-5-21(26(23)32)22-6-4-8-25(27(22)33)36-29-28(34)18(11-13-35-29)15-38-14-12-19(16-38)31(40)42-2/h3-11,13,17,19H,12,14-16H2,1-2H3,(H,35,36)/t19-/m1/s1
InChIKeyKIEYNJDTUSAPLK-LJQANCHMSA-N
MW609.49 g/mol
LogP6.82
Rot. Bonds9

About methyl (3R)-1-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]pyrrolidine-3-carboxylate

methyl (3R)-1-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]pyrrolidine-3-carboxylate (PubChem CID 166066311) has the molecular formula C31H27Cl2FN4O4 and a molecular weight of 609.49 g/mol. Its IUPAC name is methyl (3R)-1-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-1-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]pyrrolidine-3-carboxylate
PubChem CID166066311
Molecular FormulaC31H27Cl2FN4O4
Molecular Weight609.49 g/mol
Exact Mass608.14
IUPAC Namemethyl (3R)-1-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CCN(Cc2ccnc(Nc3cccc(-c4cccc(-c5ccc(C=O)c(OC)n5)c4Cl)c3Cl)c2F)C1
InChIInChI=1S/C31H27Cl2FN4O4/c1-41-30-20(17-39)9-10-24(37-30)23-7-3-5-21(26(23)32)22-6-4-8-25(27(22)33)36-29-28(34)18(11-13-35-29)15-38-14-12-19(16-38)31(40)42-2/h3-11,13,17,19H,12,14-16H2,1-2H3,(H,35,36)/t19-/m1/s1
InChIKeyKIEYNJDTUSAPLK-LJQANCHMSA-N
XLogP6.82
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.49
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (3R)-1-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]pyrrolidine-3-carboxylate with MolForge

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Related Compounds

CID 156278961
CID 156278961
CID 166066308
CID 166066308
CID 166066314
CID 166066314
CID 166066316
CID 166066316
CID 166066318
CID 166066318
CID 166066319
CID 166066319
CID 166066321
CID 166066321
CID 166066323
CID 166066323
CID 166066324
CID 166066324
CID 166066332
CID 166066332
CID 166066333
CID 166066333
CID 166066335
CID 166066335

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-1-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3R)-1-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]pyrrolidine-3-carboxylate (CID 166066311) is methyl (3R)-1-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3R)-1-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3R)-1-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]pyrrolidine-3-carboxylate is COC(=O)[C@@H]1CCN(Cc2ccnc(Nc3cccc(-c4cccc(-c5ccc(C=O)c(OC)n5)c4Cl)c3Cl)c2F)C1.
What is the InChIKey of methyl (3R)-1-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]pyrrolidine-3-carboxylate?
The InChIKey is KIEYNJDTUSAPLK-LJQANCHMSA-N. The full InChI is InChI=1S/C31H27Cl2FN4O4/c1-41-30-20(17-39)9-10-24(37-30)23-7-3-5-21(26(23)32)22-6-4-8-25(27(22)33)36-29-28(34)18(11-13-35-29)15-38-14-12-19(16-38)31(40)42-2/h3-11,13,17,19H,12,14-16H2,1-2H3,(H,35,36)/t19-/m1/s1.
What are the key properties of methyl (3R)-1-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]pyrrolidine-3-carboxylate?
methyl (3R)-1-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]pyrrolidine-3-carboxylate has a molecular weight of 609.49 g/mol, XLogP of 6.82, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-1-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 166066311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).