(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(4-fluoro-1-hydroxybutan-2-yl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one

C33H36Cl2FN7O4 — CID 139430136

IUPAC(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(4-fluoro-1-hydroxybutan-2-yl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CNC(CO)CCF)c(OC)n4)c3Cl)c2Cl)cnc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C33H36Cl2FN7O4/c1-46-32-27(14-37-13-19-9-10-29(45)41-19)39-15-25(42-32)23-7-3-5-21(30(23)34)22-6-4-8-24(31(22)35)26-16-40-28(33(43-26)47-2)17-38-20(18-44)11-12-36/h3-8,15-16,19-20,37-38,44H,9-14,17-18H2,1-2H3,(H,41,45)/t19-,20?/m0/s1
InChIKeyXRKOQAAUMBLIIO-XJDOXCRVSA-N
MW684.60 g/mol
LogP4.77
Rot. Bonds15

About (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(4-fluoro-1-hydroxybutan-2-yl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one

(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(4-fluoro-1-hydroxybutan-2-yl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 139430136) has the molecular formula C33H36Cl2FN7O4 and a molecular weight of 684.60 g/mol. Its IUPAC name is (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(4-fluoro-1-hydroxybutan-2-yl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(4-fluoro-1-hydroxybutan-2-yl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
PubChem CID139430136
Molecular FormulaC33H36Cl2FN7O4
Molecular Weight684.60 g/mol
Exact Mass683.22
IUPAC Name(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(4-fluoro-1-hydroxybutan-2-yl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CNC(CO)CCF)c(OC)n4)c3Cl)c2Cl)cnc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C33H36Cl2FN7O4/c1-46-32-27(14-37-13-19-9-10-29(45)41-19)39-15-25(42-32)23-7-3-5-21(30(23)34)22-6-4-8-24(31(22)35)26-16-40-28(33(43-26)47-2)17-38-20(18-44)11-12-36/h3-8,15-16,19-20,37-38,44H,9-14,17-18H2,1-2H3,(H,41,45)/t19-,20?/m0/s1
InChIKeyXRKOQAAUMBLIIO-XJDOXCRVSA-N
XLogP4.77
TPSA143.41 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.60
LogP ≤ 54.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(4-fluoro-1-hydroxybutan-2-yl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]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 5
CID 139429400
US10710986, Example 47
CID 139429432
US10710986, Example 278
CID 139429484
US10710986, Example 279
CID 139429485
US10710986, Example 280
CID 139429490
US10710986, Example 277
CID 139429491
US10710986, Example 283
CID 139429493
US10710986, Example 397
CID 139429808
US10710986, Example 252
CID 139429865

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(4-fluoro-1-hydroxybutan-2-yl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(4-fluoro-1-hydroxybutan-2-yl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (CID 139430136) is (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(4-fluoro-1-hydroxybutan-2-yl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(4-fluoro-1-hydroxybutan-2-yl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(4-fluoro-1-hydroxybutan-2-yl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3cccc(-c4cnc(CNC(CO)CCF)c(OC)n4)c3Cl)c2Cl)cnc1CNC[C@@H]1CCC(=O)N1.
What is the InChIKey of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(4-fluoro-1-hydroxybutan-2-yl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?
The InChIKey is XRKOQAAUMBLIIO-XJDOXCRVSA-N. The full InChI is InChI=1S/C33H36Cl2FN7O4/c1-46-32-27(14-37-13-19-9-10-29(45)41-19)39-15-25(42-32)23-7-3-5-21(30(23)34)22-6-4-8-24(31(22)35)26-16-40-28(33(43-26)47-2)17-38-20(18-44)11-12-36/h3-8,15-16,19-20,37-38,44H,9-14,17-18H2,1-2H3,(H,41,45)/t19-,20?/m0/s1.
What are the key properties of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(4-fluoro-1-hydroxybutan-2-yl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?
(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(4-fluoro-1-hydroxybutan-2-yl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 684.60 g/mol, XLogP of 4.77, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(4-fluoro-1-hydroxybutan-2-yl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 139430136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).