(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

C34H35Cl2F2N7O4 — CID 139430281

IUPAC(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
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CNC5CC(OC(F)F)C5)c(OC)n4)c3Cl)c2Cl)cnc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C34H35Cl2F2N7O4/c1-47-32-27(14-39-13-18-9-10-29(46)43-18)41-15-25(44-32)23-7-3-5-21(30(23)35)22-6-4-8-24(31(22)36)26-16-42-28(33(45-26)48-2)17-40-19-11-20(12-19)49-34(37)38/h3-8,15-16,18-20,34,39-40H,9-14,17H2,1-2H3,(H,43,46)/t18-,19?,20?/m0/s1
InChIKeyBRIZKNHGEHGXQF-HDYDNRTBSA-N
MW714.60 g/mol
LogP5.82
Rot. Bonds14

About (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

(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 (PubChem CID 139430281) has the molecular formula C34H35Cl2F2N7O4 and a molecular weight of 714.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139430281
Molecular FormulaC34H35Cl2F2N7O4
Molecular Weight714.60 g/mol
Exact Mass713.21
IUPAC Name(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
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CNC5CC(OC(F)F)C5)c(OC)n4)c3Cl)c2Cl)cnc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C34H35Cl2F2N7O4/c1-47-32-27(14-39-13-18-9-10-29(46)43-18)41-15-25(44-32)23-7-3-5-21(30(23)35)22-6-4-8-24(31(22)36)26-16-42-28(33(45-26)48-2)17-40-19-11-20(12-19)49-34(37)38/h3-8,15-16,18-20,34,39-40H,9-14,17H2,1-2H3,(H,43,46)/t18-,19?,20?/m0/s1
InChIKeyBRIZKNHGEHGXQF-HDYDNRTBSA-N
XLogP5.82
TPSA132.41 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.60
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
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-[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
(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
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
(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
2-[[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]-N-methylethanesulfonamide
CID 139430293
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1nc(-c2cccc(-c3cccc(-c4cnc(CNC5CC(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)cyclobutyl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?
The InChIKey is BRIZKNHGEHGXQF-HDYDNRTBSA-N. The full InChI is InChI=1S/C34H35Cl2F2N7O4/c1-47-32-27(14-39-13-18-9-10-29(46)43-18)41-15-25(44-32)23-7-3-5-21(30(23)35)22-6-4-8-24(31(22)36)26-16-42-28(33(45-26)48-2)17-40-19-11-20(12-19)49-34(37)38/h3-8,15-16,18-20,34,39-40H,9-14,17H2,1-2H3,(H,43,46)/t18-,19?,20?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 714.60 g/mol, XLogP of 5.82, 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-[[[3-(difluoromethoxy)cyclobutyl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 139430281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).