ethyl 2-[1-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]piperidin-4-yl]-2-methylpropanoate

C36H37Cl2FN4O4 — CID 166066314

IUPACethyl 2-[1-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]piperidin-4-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)C1CCN(Cc2ccnc(Nc3cccc(-c4cccc(-c5ccc(C=O)c(OC)n5)c4Cl)c3Cl)c2F)CC1
InChIInChI=1S/C36H37Cl2FN4O4/c1-5-47-35(45)36(2,3)24-15-18-43(19-16-24)20-22-14-17-40-33(32(22)39)41-29-11-7-9-26(31(29)38)25-8-6-10-27(30(25)37)28-13-12-23(21-44)34(42-28)46-4/h6-14,17,21,24H,5,15-16,18-20H2,1-4H3,(H,40,41)
InChIKeySFCVBTRTJXTMFL-UHFFFAOYSA-N
MW679.62 g/mol
LogP8.62
Rot. Bonds11

About ethyl 2-[1-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]piperidin-4-yl]-2-methylpropanoate

ethyl 2-[1-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]piperidin-4-yl]-2-methylpropanoate (PubChem CID 166066314) has the molecular formula C36H37Cl2FN4O4 and a molecular weight of 679.62 g/mol. Its IUPAC name is ethyl 2-[1-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]piperidin-4-yl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[1-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]piperidin-4-yl]-2-methylpropanoate
PubChem CID166066314
Molecular FormulaC36H37Cl2FN4O4
Molecular Weight679.62 g/mol
Exact Mass678.22
IUPAC Nameethyl 2-[1-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]piperidin-4-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)C1CCN(Cc2ccnc(Nc3cccc(-c4cccc(-c5ccc(C=O)c(OC)n5)c4Cl)c3Cl)c2F)CC1
InChIInChI=1S/C36H37Cl2FN4O4/c1-5-47-35(45)36(2,3)24-15-18-43(19-16-24)20-22-14-17-40-33(32(22)39)41-29-11-7-9-26(31(29)38)25-8-6-10-27(30(25)37)28-13-12-23(21-44)34(42-28)46-4/h6-14,17,21,24H,5,15-16,18-20H2,1-4H3,(H,40,41)
InChIKeySFCVBTRTJXTMFL-UHFFFAOYSA-N
XLogP8.62
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.62
LogP ≤ 58.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[1-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]piperidin-4-yl]-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]piperidin-4-yl]-2-methylpropanoate?
The IUPAC name of ethyl 2-[1-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]piperidin-4-yl]-2-methylpropanoate (CID 166066314) is ethyl 2-[1-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]piperidin-4-yl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[1-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]piperidin-4-yl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[1-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]piperidin-4-yl]-2-methylpropanoate is CCOC(=O)C(C)(C)C1CCN(Cc2ccnc(Nc3cccc(-c4cccc(-c5ccc(C=O)c(OC)n5)c4Cl)c3Cl)c2F)CC1.
What is the InChIKey of ethyl 2-[1-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]piperidin-4-yl]-2-methylpropanoate?
The InChIKey is SFCVBTRTJXTMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37Cl2FN4O4/c1-5-47-35(45)36(2,3)24-15-18-43(19-16-24)20-22-14-17-40-33(32(22)39)41-29-11-7-9-26(31(29)38)25-8-6-10-27(30(25)37)28-13-12-23(21-44)34(42-28)46-4/h6-14,17,21,24H,5,15-16,18-20H2,1-4H3,(H,40,41).
What are the key properties of ethyl 2-[1-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]piperidin-4-yl]-2-methylpropanoate?
ethyl 2-[1-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]piperidin-4-yl]-2-methylpropanoate has a molecular weight of 679.62 g/mol, XLogP of 8.62, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]piperidin-4-yl]-2-methylpropanoate is sourced from PubChem (CID 166066314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).