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

C41H47Cl2FN6O4 — CID 166066316

IUPACethyl 2-[1-[[2-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]piperidin-4-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)C1CCN(Cc2ccnc(Nc3cccc(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)c3Cl)c2F)CC1
InChIInChI=1S/C41H47Cl2FN6O4/c1-5-54-40(52)41(2,3)27-17-20-50(21-18-27)24-26-16-19-46-38(37(26)44)48-33-11-7-9-30(36(33)43)29-8-6-10-31(35(29)42)32-14-12-25(39(49-32)53-4)22-45-23-28-13-15-34(51)47-28/h6-12,14,16,19,27-28,45H,5,13,15,17-18,20-24H2,1-4H3,(H,46,48)(H,47,51)/t28-/m0/s1
InChIKeyIUYURJBYSQCDRI-NDEPHWFRSA-N
MW777.77 g/mol
LogP8.18
Rot. Bonds14

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

ethyl 2-[1-[[2-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]piperidin-4-yl]-2-methylpropanoate (PubChem CID 166066316) has the molecular formula C41H47Cl2FN6O4 and a molecular weight of 777.77 g/mol. Its IUPAC name is ethyl 2-[1-[[2-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-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-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]piperidin-4-yl]-2-methylpropanoate
PubChem CID166066316
Molecular FormulaC41H47Cl2FN6O4
Molecular Weight777.77 g/mol
Exact Mass776.30
IUPAC Nameethyl 2-[1-[[2-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]piperidin-4-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)C1CCN(Cc2ccnc(Nc3cccc(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)c3Cl)c2F)CC1
InChIInChI=1S/C41H47Cl2FN6O4/c1-5-54-40(52)41(2,3)27-17-20-50(21-18-27)24-26-16-19-46-38(37(26)44)48-33-11-7-9-30(36(33)43)29-8-6-10-31(35(29)42)32-14-12-25(39(49-32)53-4)22-45-23-28-13-15-34(51)47-28/h6-12,14,16,19,27-28,45H,5,13,15,17-18,20-24H2,1-4H3,(H,46,48)(H,47,51)/t28-/m0/s1
InChIKeyIUYURJBYSQCDRI-NDEPHWFRSA-N
XLogP8.18
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.77
LogP ≤ 58.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[1-[[2-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-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-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-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-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]piperidin-4-yl]-2-methylpropanoate (CID 166066316) is ethyl 2-[1-[[2-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-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-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-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-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-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(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)c3Cl)c2F)CC1.
What is the InChIKey of ethyl 2-[1-[[2-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]piperidin-4-yl]-2-methylpropanoate?
The InChIKey is IUYURJBYSQCDRI-NDEPHWFRSA-N. The full InChI is InChI=1S/C41H47Cl2FN6O4/c1-5-54-40(52)41(2,3)27-17-20-50(21-18-27)24-26-16-19-46-38(37(26)44)48-33-11-7-9-30(36(33)43)29-8-6-10-31(35(29)42)32-14-12-25(39(49-32)53-4)22-45-23-28-13-15-34(51)47-28/h6-12,14,16,19,27-28,45H,5,13,15,17-18,20-24H2,1-4H3,(H,46,48)(H,47,51)/t28-/m0/s1.
What are the key properties of ethyl 2-[1-[[2-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]piperidin-4-yl]-2-methylpropanoate?
ethyl 2-[1-[[2-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]piperidin-4-yl]-2-methylpropanoate has a molecular weight of 777.77 g/mol, XLogP of 8.18, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[[2-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]piperidin-4-yl]-2-methylpropanoate is sourced from PubChem (CID 166066316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).