(5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[5-[[(3-hydroxycyclobutyl)methylamino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

C35H38Cl2N6O4 — CID 139430165

IUPAC(5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[5-[[(3-hydroxycyclobutyl)methylamino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CNCC5CC(O)C5)c(OC)n4)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C35H38Cl2N6O4/c1-46-34-21(16-39-17-22-10-12-31(45)41-22)9-11-28(42-34)26-7-3-5-24(32(26)36)25-6-4-8-27(33(25)37)29-19-40-30(35(43-29)47-2)18-38-15-20-13-23(44)14-20/h3-9,11,19-20,22-23,38-39,44H,10,12-18H2,1-2H3,(H,41,45)/t20?,22-,23?/m0/s1
InChIKeyJEKXHFYAJUWWHD-APKLWFBNSA-N
MW677.63 g/mol
LogP5.43
Rot. Bonds13

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

(5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[5-[[(3-hydroxycyclobutyl)methylamino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 139430165) has the molecular formula C35H38Cl2N6O4 and a molecular weight of 677.63 g/mol. Its IUPAC name is (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[5-[[(3-hydroxycyclobutyl)methylamino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[5-[[(3-hydroxycyclobutyl)methylamino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
PubChem CID139430165
Molecular FormulaC35H38Cl2N6O4
Molecular Weight677.63 g/mol
Exact Mass676.23
IUPAC Name(5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[5-[[(3-hydroxycyclobutyl)methylamino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CNCC5CC(O)C5)c(OC)n4)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C35H38Cl2N6O4/c1-46-34-21(16-39-17-22-10-12-31(45)41-22)9-11-28(42-34)26-7-3-5-24(32(26)36)25-6-4-8-27(33(25)37)29-19-40-30(35(43-29)47-2)18-38-15-20-13-23(44)14-20/h3-9,11,19-20,22-23,38-39,44H,10,12-18H2,1-2H3,(H,41,45)/t20?,22-,23?/m0/s1
InChIKeyJEKXHFYAJUWWHD-APKLWFBNSA-N
XLogP5.43
TPSA130.52 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.63
LogP ≤ 55.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[5-[[(3-hydroxycyclobutyl)methylamino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[5-[[(3-hydroxycyclobutyl)methylamino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (CID 139430165) is (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[5-[[(3-hydroxycyclobutyl)methylamino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[5-[[(3-hydroxycyclobutyl)methylamino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[5-[[(3-hydroxycyclobutyl)methylamino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3cccc(-c4cnc(CNCC5CC(O)C5)c(OC)n4)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.
What is the InChIKey of (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[5-[[(3-hydroxycyclobutyl)methylamino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
The InChIKey is JEKXHFYAJUWWHD-APKLWFBNSA-N. The full InChI is InChI=1S/C35H38Cl2N6O4/c1-46-34-21(16-39-17-22-10-12-31(45)41-22)9-11-28(42-34)26-7-3-5-24(32(26)36)25-6-4-8-27(33(25)37)29-19-40-30(35(43-29)47-2)18-38-15-20-13-23(44)14-20/h3-9,11,19-20,22-23,38-39,44H,10,12-18H2,1-2H3,(H,41,45)/t20?,22-,23?/m0/s1.
What are the key properties of (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[5-[[(3-hydroxycyclobutyl)methylamino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
(5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[5-[[(3-hydroxycyclobutyl)methylamino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 677.63 g/mol, XLogP of 5.43, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[5-[[(3-hydroxycyclobutyl)methylamino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 139430165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).