(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[3-(difluoromethoxy)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one

C33H33Cl2F2N7O4 — CID 139430414

IUPAC(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[3-(difluoromethoxy)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC(OC(F)F)C5)c(OC)n4)c3Cl)c2Cl)cnc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C33H33Cl2F2N7O4/c1-46-31-26(12-38-11-18-9-10-28(45)41-18)39-13-24(42-31)22-7-3-5-20(29(22)34)21-6-4-8-23(30(21)35)25-14-40-27(32(43-25)47-2)17-44-15-19(16-44)48-33(36)37/h3-8,13-14,18-19,33,38H,9-12,15-17H2,1-2H3,(H,41,45)/t18-/m0/s1
InChIKeyHZMSRNYAJCMXCQ-SFHVURJKSA-N
MW700.57 g/mol
LogP5.38
Rot. Bonds13

About (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[3-(difluoromethoxy)azetidin-1-yl]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-(difluoromethoxy)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 139430414) has the molecular formula C33H33Cl2F2N7O4 and a molecular weight of 700.57 g/mol. Its IUPAC name is (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[3-(difluoromethoxy)azetidin-1-yl]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-(difluoromethoxy)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
PubChem CID139430414
Molecular FormulaC33H33Cl2F2N7O4
Molecular Weight700.57 g/mol
Exact Mass699.19
IUPAC Name(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[3-(difluoromethoxy)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC(OC(F)F)C5)c(OC)n4)c3Cl)c2Cl)cnc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C33H33Cl2F2N7O4/c1-46-31-26(12-38-11-18-9-10-28(45)41-18)39-13-24(42-31)22-7-3-5-20(29(22)34)21-6-4-8-23(30(21)35)25-14-40-27(32(43-25)47-2)17-44-15-19(16-44)48-33(36)37/h3-8,13-14,18-19,33,38H,9-12,15-17H2,1-2H3,(H,41,45)/t18-/m0/s1
InChIKeyHZMSRNYAJCMXCQ-SFHVURJKSA-N
XLogP5.38
TPSA123.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.57
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[3-(difluoromethoxy)azetidin-1-yl]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-(difluoromethoxy)azetidin-1-yl]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-(difluoromethoxy)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (CID 139430414) is (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[3-(difluoromethoxy)azetidin-1-yl]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-(difluoromethoxy)azetidin-1-yl]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-(difluoromethoxy)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC(OC(F)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-(difluoromethoxy)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?
The InChIKey is HZMSRNYAJCMXCQ-SFHVURJKSA-N. The full InChI is InChI=1S/C33H33Cl2F2N7O4/c1-46-31-26(12-38-11-18-9-10-28(45)41-18)39-13-24(42-31)22-7-3-5-20(29(22)34)21-6-4-8-23(30(21)35)25-14-40-27(32(43-25)47-2)17-44-15-19(16-44)48-33(36)37/h3-8,13-14,18-19,33,38H,9-12,15-17H2,1-2H3,(H,41,45)/t18-/m0/s1.
What are the key properties of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[3-(difluoromethoxy)azetidin-1-yl]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-(difluoromethoxy)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 700.57 g/mol, XLogP of 5.38, 13 rotatable bonds, 2 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-[[3-(difluoromethoxy)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 139430414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).