methyl 4-[[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]methylamino]benzoate

C38H35Cl2FN6O4 — CID 166066321

IUPACmethyl 4-[[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]methylamino]benzoate
SMILESCOC(=O)c1ccc(NCc2ccnc(Nc3cccc(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)c3Cl)c2F)cc1
InChIInChI=1S/C38H35Cl2FN6O4/c1-50-37-24(19-42-21-26-14-16-32(48)45-26)11-15-30(47-37)29-7-3-5-27(33(29)39)28-6-4-8-31(34(28)40)46-36-35(41)23(17-18-43-36)20-44-25-12-9-22(10-13-25)38(49)51-2/h3-13,15,17-18,26,42,44H,14,16,19-21H2,1-2H3,(H,43,46)(H,45,48)/t26-/m0/s1
InChIKeyNCROBRGUJUOPQE-SANMLTNESA-N
MW729.64 g/mol
LogP7.78
Rot. Bonds13

About methyl 4-[[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]methylamino]benzoate

methyl 4-[[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]methylamino]benzoate (PubChem CID 166066321) has the molecular formula C38H35Cl2FN6O4 and a molecular weight of 729.64 g/mol. Its IUPAC name is methyl 4-[[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]methylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[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]methylamino]benzoate
PubChem CID166066321
Molecular FormulaC38H35Cl2FN6O4
Molecular Weight729.64 g/mol
Exact Mass728.21
IUPAC Namemethyl 4-[[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]methylamino]benzoate
SMILESCOC(=O)c1ccc(NCc2ccnc(Nc3cccc(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)c3Cl)c2F)cc1
InChIInChI=1S/C38H35Cl2FN6O4/c1-50-37-24(19-42-21-26-14-16-32(48)45-26)11-15-30(47-37)29-7-3-5-27(33(29)39)28-6-4-8-31(34(28)40)46-36-35(41)23(17-18-43-36)20-44-25-12-9-22(10-13-25)38(49)51-2/h3-13,15,17-18,26,42,44H,14,16,19-21H2,1-2H3,(H,43,46)(H,45,48)/t26-/m0/s1
InChIKeyNCROBRGUJUOPQE-SANMLTNESA-N
XLogP7.78
TPSA126.50 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.64
LogP ≤ 57.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl 4-[[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]methylamino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[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]methylamino]benzoate?
The IUPAC name of methyl 4-[[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]methylamino]benzoate (CID 166066321) is methyl 4-[[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]methylamino]benzoate.
What is the SMILES notation for methyl 4-[[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]methylamino]benzoate?
The canonical SMILES for methyl 4-[[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]methylamino]benzoate is COC(=O)c1ccc(NCc2ccnc(Nc3cccc(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)c3Cl)c2F)cc1.
What is the InChIKey of methyl 4-[[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]methylamino]benzoate?
The InChIKey is NCROBRGUJUOPQE-SANMLTNESA-N. The full InChI is InChI=1S/C38H35Cl2FN6O4/c1-50-37-24(19-42-21-26-14-16-32(48)45-26)11-15-30(47-37)29-7-3-5-27(33(29)39)28-6-4-8-31(34(28)40)46-36-35(41)23(17-18-43-36)20-44-25-12-9-22(10-13-25)38(49)51-2/h3-13,15,17-18,26,42,44H,14,16,19-21H2,1-2H3,(H,43,46)(H,45,48)/t26-/m0/s1.
What are the key properties of methyl 4-[[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]methylamino]benzoate?
methyl 4-[[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]methylamino]benzoate has a molecular weight of 729.64 g/mol, XLogP of 7.78, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[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]methylamino]benzoate is sourced from PubChem (CID 166066321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).