(5R)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one

C33H34Cl2N8O4 — CID 139430246

IUPAC(5R)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CN[C@@H]5CNC(=O)C5)c(OC)n4)c3Cl)c2Cl)cnc1CNC[C@H]1CCC(=O)N1
InChIInChI=1S/C33H34Cl2N8O4/c1-46-32-26(14-36-12-18-9-10-28(44)41-18)38-15-24(42-32)22-7-3-5-20(30(22)34)21-6-4-8-23(31(21)35)25-16-39-27(33(43-25)47-2)17-37-19-11-29(45)40-13-19/h3-8,15-16,18-19,36-37H,9-14,17H2,1-2H3,(H,40,45)(H,41,44)/t18-,19+/m1/s1
InChIKeyCCNZUUFSEMIAJR-MOPGFXCFSA-N
MW677.59 g/mol
LogP3.94
Rot. Bonds12

About (5R)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one

(5R)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 139430246) has the molecular formula C33H34Cl2N8O4 and a molecular weight of 677.59 g/mol. Its IUPAC name is (5R)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
PubChem CID139430246
Molecular FormulaC33H34Cl2N8O4
Molecular Weight677.59 g/mol
Exact Mass676.21
IUPAC Name(5R)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CN[C@@H]5CNC(=O)C5)c(OC)n4)c3Cl)c2Cl)cnc1CNC[C@H]1CCC(=O)N1
InChIInChI=1S/C33H34Cl2N8O4/c1-46-32-26(14-36-12-18-9-10-28(44)41-18)38-15-24(42-32)22-7-3-5-20(30(22)34)21-6-4-8-23(31(21)35)25-16-39-27(33(43-25)47-2)17-37-19-11-29(45)40-13-19/h3-8,15-16,18-19,36-37H,9-14,17H2,1-2H3,(H,40,45)(H,41,44)/t18-,19+/m1/s1
InChIKeyCCNZUUFSEMIAJR-MOPGFXCFSA-N
XLogP3.94
TPSA152.28 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.59
LogP ≤ 53.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

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Related Compounds

(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3R)-5-oxopyrrolidin-3-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
CID 139429908
(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(3-methoxycyclobutyl)amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
CID 139429473
(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[3-(methoxymethyl)cyclobutyl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
CID 139430054
(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[(cyclopentylmethylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
CID 170232090
(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[[(1S,3R)-3-(hydroxymethyl)cyclopentyl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
CID 139429933
(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[[3-(difluoromethoxy)cyclobutyl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
CID 139430281
5-[[[5-[3-[3-[5-[[(1-acetylazetidin-3-yl)amino]methyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one;ethane
CID 166130524
cis-(1R,3S)-3-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]cyclopentane-1-carbonitrile
CID 139430345
(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
CID 139457575
(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(3-methylsulfinylcyclopentyl)amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
CID 139430057
(3R)-3-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]cyclopentane-1-carboxamide
CID 139457687
5-[[[5-[3-[3-[5-(azetidin-1-ylmethyl)-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
CID 170232703

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?
The IUPAC name of (5R)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (CID 139430246) is (5R)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?
The canonical SMILES for (5R)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3cccc(-c4cnc(CN[C@@H]5CNC(=O)C5)c(OC)n4)c3Cl)c2Cl)cnc1CNC[C@H]1CCC(=O)N1.
What is the InChIKey of (5R)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?
The InChIKey is CCNZUUFSEMIAJR-MOPGFXCFSA-N. The full InChI is InChI=1S/C33H34Cl2N8O4/c1-46-32-26(14-36-12-18-9-10-28(44)41-18)38-15-24(42-32)22-7-3-5-20(30(22)34)21-6-4-8-23(31(21)35)25-16-39-27(33(43-25)47-2)17-37-19-11-29(45)40-13-19/h3-8,15-16,18-19,36-37H,9-14,17H2,1-2H3,(H,40,45)(H,41,44)/t18-,19+/m1/s1.
What are the key properties of (5R)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?
(5R)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 677.59 g/mol, XLogP of 3.94, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 139430246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).