(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one

C33H34Cl2F3N7O4 — CID 139429869

IUPAC(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CN(CCO)CC(F)(F)F)c(OC)n4)c3Cl)c2Cl)cnc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C33H34Cl2F3N7O4/c1-48-31-26(14-39-13-19-9-10-28(47)42-19)40-15-24(43-31)22-7-3-5-20(29(22)34)21-6-4-8-23(30(21)35)25-16-41-27(32(44-25)49-2)17-45(11-12-46)18-33(36,37)38/h3-8,15-16,19,39,46H,9-14,17-18H2,1-2H3,(H,42,47)/t19-/m0/s1
InChIKeyXXRLZNMUKNQIMA-IBGZPJMESA-N
MW720.58 g/mol
LogP5.32
Rot. Bonds14

About (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[2-hydroxyethyl(2,2,2-trifluoroethyl)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-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 139429869) has the molecular formula C33H34Cl2F3N7O4 and a molecular weight of 720.58 g/mol. Its IUPAC name is (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[2-hydroxyethyl(2,2,2-trifluoroethyl)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-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
PubChem CID139429869
Molecular FormulaC33H34Cl2F3N7O4
Molecular Weight720.58 g/mol
Exact Mass719.20
IUPAC Name(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CN(CCO)CC(F)(F)F)c(OC)n4)c3Cl)c2Cl)cnc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C33H34Cl2F3N7O4/c1-48-31-26(14-39-13-19-9-10-28(47)42-19)40-15-24(43-31)22-7-3-5-20(29(22)34)21-6-4-8-23(30(21)35)25-16-41-27(32(44-25)49-2)17-45(11-12-46)18-33(36,37)38/h3-8,15-16,19,39,46H,9-14,17-18H2,1-2H3,(H,42,47)/t19-/m0/s1
InChIKeyXXRLZNMUKNQIMA-IBGZPJMESA-N
XLogP5.32
TPSA134.62 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.58
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[2-hydroxyethyl(2,2,2-trifluoroethyl)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-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (CID 139429869) is (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[2-hydroxyethyl(2,2,2-trifluoroethyl)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-[[2-hydroxyethyl(2,2,2-trifluoroethyl)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-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3cccc(-c4cnc(CN(CCO)CC(F)(F)F)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-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?
The InChIKey is XXRLZNMUKNQIMA-IBGZPJMESA-N. The full InChI is InChI=1S/C33H34Cl2F3N7O4/c1-48-31-26(14-39-13-19-9-10-28(47)42-19)40-15-24(43-31)22-7-3-5-20(29(22)34)21-6-4-8-23(30(21)35)25-16-41-27(32(44-25)49-2)17-45(11-12-46)18-33(36,37)38/h3-8,15-16,19,39,46H,9-14,17-18H2,1-2H3,(H,42,47)/t19-/m0/s1.
What are the key properties of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[2-hydroxyethyl(2,2,2-trifluoroethyl)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-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 720.58 g/mol, XLogP of 5.32, 14 rotatable bonds, 3 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-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 139429869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).