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

C34H35Cl2F2N7O3 — CID 139430234

IUPAC(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3,3-difluorocyclopentyl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CNC5CCC(F)(F)C5)c(OC)n4)c3Cl)c2Cl)cnc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C34H35Cl2F2N7O3/c1-47-32-27(15-39-14-20-9-10-29(46)43-20)41-16-25(44-32)23-7-3-5-21(30(23)35)22-6-4-8-24(31(22)36)26-17-42-28(33(45-26)48-2)18-40-19-11-12-34(37,38)13-19/h3-8,16-17,19-20,39-40H,9-15,18H2,1-2H3,(H,43,46)/t19?,20-/m0/s1
InChIKeyJRBWTIHLTDMYDK-ANYOKISRSA-N
MW698.60 g/mol
LogP6.24
Rot. Bonds12

About (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3,3-difluorocyclopentyl)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-[[(3,3-difluorocyclopentyl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 139430234) has the molecular formula C34H35Cl2F2N7O3 and a molecular weight of 698.60 g/mol. Its IUPAC name is (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3,3-difluorocyclopentyl)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-[[(3,3-difluorocyclopentyl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
PubChem CID139430234
Molecular FormulaC34H35Cl2F2N7O3
Molecular Weight698.60 g/mol
Exact Mass697.21
IUPAC Name(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3,3-difluorocyclopentyl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CNC5CCC(F)(F)C5)c(OC)n4)c3Cl)c2Cl)cnc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C34H35Cl2F2N7O3/c1-47-32-27(15-39-14-20-9-10-29(46)43-20)41-16-25(44-32)23-7-3-5-21(30(23)35)22-6-4-8-24(31(22)36)26-17-42-28(33(45-26)48-2)18-40-19-11-12-34(37,38)13-19/h3-8,16-17,19-20,39-40H,9-15,18H2,1-2H3,(H,43,46)/t19?,20-/m0/s1
InChIKeyJRBWTIHLTDMYDK-ANYOKISRSA-N
XLogP6.24
TPSA123.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.60
LogP ≤ 56.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3,3-difluorocyclopentyl)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-[[(3,3-difluorocyclopentyl)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-[[(3,3-difluorocyclopentyl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (CID 139430234) is (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3,3-difluorocyclopentyl)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-[[(3,3-difluorocyclopentyl)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-[[(3,3-difluorocyclopentyl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3cccc(-c4cnc(CNC5CCC(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-[[(3,3-difluorocyclopentyl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?
The InChIKey is JRBWTIHLTDMYDK-ANYOKISRSA-N. The full InChI is InChI=1S/C34H35Cl2F2N7O3/c1-47-32-27(15-39-14-20-9-10-29(46)43-20)41-16-25(44-32)23-7-3-5-21(30(23)35)22-6-4-8-24(31(22)36)26-17-42-28(33(45-26)48-2)18-40-19-11-12-34(37,38)13-19/h3-8,16-17,19-20,39-40H,9-15,18H2,1-2H3,(H,43,46)/t19?,20-/m0/s1.
What are the key properties of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3,3-difluorocyclopentyl)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-[[(3,3-difluorocyclopentyl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 698.60 g/mol, XLogP of 6.24, 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-[[(3,3-difluorocyclopentyl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 139430234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).