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

C33H34Cl2FN7O3 — CID 139429493

IUPAC(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3-fluorocyclobutyl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CNC5CC(F)C5)c(OC)n4)c3Cl)c2Cl)cnc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C33H34Cl2FN7O3/c1-45-32-27(14-37-13-19-9-10-29(44)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)46-2)17-38-20-11-18(36)12-20/h3-8,15-16,18-20,37-38H,9-14,17H2,1-2H3,(H,41,44)/t18?,19-,20?/m0/s1
InChIKeyFWOXPKWEHJBVBT-GPJFCIFZSA-N
MW666.59 g/mol
LogP5.55
Rot. Bonds12

About (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3-fluorocyclobutyl)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-[[(3-fluorocyclobutyl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 139429493) has the molecular formula C33H34Cl2FN7O3 and a molecular weight of 666.59 g/mol. Its IUPAC name is (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3-fluorocyclobutyl)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-[[(3-fluorocyclobutyl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
PubChem CID139429493
Molecular FormulaC33H34Cl2FN7O3
Molecular Weight666.59 g/mol
Exact Mass665.21
IUPAC Name(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3-fluorocyclobutyl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CNC5CC(F)C5)c(OC)n4)c3Cl)c2Cl)cnc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C33H34Cl2FN7O3/c1-45-32-27(14-37-13-19-9-10-29(44)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)46-2)17-38-20-11-18(36)12-20/h3-8,15-16,18-20,37-38H,9-14,17H2,1-2H3,(H,41,44)/t18?,19-,20?/m0/s1
InChIKeyFWOXPKWEHJBVBT-GPJFCIFZSA-N
XLogP5.55
TPSA123.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.59
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3-fluorocyclobutyl)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-[[(3-fluorocyclobutyl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (CID 139429493) is (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3-fluorocyclobutyl)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-[[(3-fluorocyclobutyl)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-[[(3-fluorocyclobutyl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3cccc(-c4cnc(CNC5CC(F)C5)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-[[(3-fluorocyclobutyl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?
The InChIKey is FWOXPKWEHJBVBT-GPJFCIFZSA-N. The full InChI is InChI=1S/C33H34Cl2FN7O3/c1-45-32-27(14-37-13-19-9-10-29(44)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)46-2)17-38-20-11-18(36)12-20/h3-8,15-16,18-20,37-38H,9-14,17H2,1-2H3,(H,41,44)/t18?,19-,20?/m0/s1.
What are the key properties of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3-fluorocyclobutyl)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-[[(3-fluorocyclobutyl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 666.59 g/mol, XLogP of 5.55, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3-fluorocyclobutyl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 139429493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).