(5S)-5-[[[6-[3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]-2-fluorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

C35H37ClFN7O4 — CID 139430236

IUPAC(5S)-5-[[[6-[3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]-2-fluorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CNC[C@@H]5CCC(=O)N5)c(OC)n4)c3Cl)c2F)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C35H37ClFN7O4/c1-47-34-20(15-38-16-21-10-13-30(45)41-21)9-12-27(43-34)26-8-4-6-24(33(26)37)23-5-3-7-25(32(23)36)28-19-40-29(35(44-28)48-2)18-39-17-22-11-14-31(46)42-22/h3-9,12,19,21-22,38-39H,10-11,13-18H2,1-2H3,(H,41,45)(H,42,46)/t21-,22-/m0/s1
InChIKeyDFYORBOGTWDQTP-VXKWHMMOSA-N
MW674.18 g/mol
LogP4.42
Rot. Bonds13

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

(5S)-5-[[[6-[3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]-2-fluorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 139430236) has the molecular formula C35H37ClFN7O4 and a molecular weight of 674.18 g/mol. Its IUPAC name is (5S)-5-[[[6-[3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]-2-fluorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[[[6-[3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]-2-fluorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
PubChem CID139430236
Molecular FormulaC35H37ClFN7O4
Molecular Weight674.18 g/mol
Exact Mass673.26
IUPAC Name(5S)-5-[[[6-[3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]-2-fluorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CNC[C@@H]5CCC(=O)N5)c(OC)n4)c3Cl)c2F)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C35H37ClFN7O4/c1-47-34-20(15-38-16-21-10-13-30(45)41-21)9-12-27(43-34)26-8-4-6-24(33(26)37)23-5-3-7-25(32(23)36)28-19-40-29(35(44-28)48-2)18-39-17-22-11-14-31(46)42-22/h3-9,12,19,21-22,38-39H,10-11,13-18H2,1-2H3,(H,41,45)(H,42,46)/t21-,22-/m0/s1
InChIKeyDFYORBOGTWDQTP-VXKWHMMOSA-N
XLogP4.42
TPSA139.39 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.18
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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Related Compounds

Evixapodlin
CID 139415912
US10710986, Example 398
CID 139416251
US10710986, Example 6
CID 139429397
US10710986, Example 47
CID 139429432
US10710986, Example 283
CID 139429493
US10710986, Example 397
CID 139429808
US10710986, Example 252
CID 139429865
US10710986, Example 258
CID 139429869
US10710986, Example 432
CID 139429911
US10710986, Example 650
CID 139429930
US10710986, Example 649
CID 139429936
US10710986, Example 651
CID 139429937

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[6-[3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]-2-fluorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[[[6-[3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]-2-fluorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (CID 139430236) is (5S)-5-[[[6-[3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]-2-fluorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[[[6-[3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]-2-fluorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[[[6-[3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]-2-fluorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3cccc(-c4cnc(CNC[C@@H]5CCC(=O)N5)c(OC)n4)c3Cl)c2F)ccc1CNC[C@@H]1CCC(=O)N1.
What is the InChIKey of (5S)-5-[[[6-[3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]-2-fluorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
The InChIKey is DFYORBOGTWDQTP-VXKWHMMOSA-N. The full InChI is InChI=1S/C35H37ClFN7O4/c1-47-34-20(15-38-16-21-10-13-30(45)41-21)9-12-27(43-34)26-8-4-6-24(33(26)37)23-5-3-7-25(32(23)36)28-19-40-29(35(44-28)48-2)18-39-17-22-11-14-31(46)42-22/h3-9,12,19,21-22,38-39H,10-11,13-18H2,1-2H3,(H,41,45)(H,42,46)/t21-,22-/m0/s1.
What are the key properties of (5S)-5-[[[6-[3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]-2-fluorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
(5S)-5-[[[6-[3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]-2-fluorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 674.18 g/mol, XLogP of 4.42, 13 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-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]-2-fluorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 139430236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).