(5S)-5-[[[6-[3-[2-fluoro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methoxyphenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

C37H41FN6O5 — CID 146206818

IUPAC(5S)-5-[[[6-[3-[2-fluoro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methoxyphenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccc(CNC[C@@H]5CCC(=O)N5)c(OC)n4)c3OC)c2F)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C37H41FN6O5/c1-47-35-27(7-5-9-29(35)31-15-11-23(37(44-31)49-3)19-40-21-25-13-17-33(46)42-25)26-6-4-8-28(34(26)38)30-14-10-22(36(43-30)48-2)18-39-20-24-12-16-32(45)41-24/h4-11,14-15,24-25,39-40H,12-13,16-21H2,1-3H3,(H,41,45)(H,42,46)/t24-,25-/m0/s1
InChIKeyCQJIBUQOESECQD-DQEYMECFSA-N
MW668.77 g/mol
LogP4.38
Rot. Bonds14

About (5S)-5-[[[6-[3-[2-fluoro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methoxyphenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

(5S)-5-[[[6-[3-[2-fluoro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methoxyphenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 146206818) has the molecular formula C37H41FN6O5 and a molecular weight of 668.77 g/mol. Its IUPAC name is (5S)-5-[[[6-[3-[2-fluoro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methoxyphenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[[[6-[3-[2-fluoro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methoxyphenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
PubChem CID146206818
Molecular FormulaC37H41FN6O5
Molecular Weight668.77 g/mol
Exact Mass668.31
IUPAC Name(5S)-5-[[[6-[3-[2-fluoro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methoxyphenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccc(CNC[C@@H]5CCC(=O)N5)c(OC)n4)c3OC)c2F)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C37H41FN6O5/c1-47-35-27(7-5-9-29(35)31-15-11-23(37(44-31)49-3)19-40-21-25-13-17-33(46)42-25)26-6-4-8-28(34(26)38)30-14-10-22(36(43-30)48-2)18-39-20-24-12-16-32(45)41-24/h4-11,14-15,24-25,39-40H,12-13,16-21H2,1-3H3,(H,41,45)(H,42,46)/t24-,25-/m0/s1
InChIKeyCQJIBUQOESECQD-DQEYMECFSA-N
XLogP4.38
TPSA135.73 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.77
LogP ≤ 54.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (5S)-5-[[[6-[3-[2-fluoro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methoxyphenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[6-[3-[2-fluoro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methoxyphenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[[[6-[3-[2-fluoro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methoxyphenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (CID 146206818) is (5S)-5-[[[6-[3-[2-fluoro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methoxyphenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[[[6-[3-[2-fluoro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methoxyphenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[[[6-[3-[2-fluoro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methoxyphenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3cccc(-c4ccc(CNC[C@@H]5CCC(=O)N5)c(OC)n4)c3OC)c2F)ccc1CNC[C@@H]1CCC(=O)N1.
What is the InChIKey of (5S)-5-[[[6-[3-[2-fluoro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methoxyphenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
The InChIKey is CQJIBUQOESECQD-DQEYMECFSA-N. The full InChI is InChI=1S/C37H41FN6O5/c1-47-35-27(7-5-9-29(35)31-15-11-23(37(44-31)49-3)19-40-21-25-13-17-33(46)42-25)26-6-4-8-28(34(26)38)30-14-10-22(36(43-30)48-2)18-39-20-24-12-16-32(45)41-24/h4-11,14-15,24-25,39-40H,12-13,16-21H2,1-3H3,(H,41,45)(H,42,46)/t24-,25-/m0/s1.
What are the key properties of (5S)-5-[[[6-[3-[2-fluoro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methoxyphenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
(5S)-5-[[[6-[3-[2-fluoro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methoxyphenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 668.77 g/mol, XLogP of 4.38, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[[6-[3-[2-fluoro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methoxyphenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 146206818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).