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

C34H36Cl2FN7O3 — CID 139430402

IUPAC(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3-fluorocyclopentyl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CNC5CCC(F)C5)c(OC)n4)c3Cl)c2Cl)cnc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C34H36Cl2FN7O3/c1-46-33-28(15-38-14-21-11-12-30(45)42-21)40-16-26(43-33)24-7-3-5-22(31(24)35)23-6-4-8-25(32(23)36)27-17-41-29(34(44-27)47-2)18-39-20-10-9-19(37)13-20/h3-8,16-17,19-21,38-39H,9-15,18H2,1-2H3,(H,42,45)/t19?,20?,21-/m0/s1
InChIKeySZYSHAWAOOHQDJ-CBNMVNINSA-N
MW680.61 g/mol
LogP5.94
Rot. Bonds12

About (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3-fluorocyclopentyl)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-fluorocyclopentyl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 139430402) has the molecular formula C34H36Cl2FN7O3 and a molecular weight of 680.61 g/mol. Its IUPAC name is (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3-fluorocyclopentyl)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-fluorocyclopentyl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
PubChem CID139430402
Molecular FormulaC34H36Cl2FN7O3
Molecular Weight680.61 g/mol
Exact Mass679.22
IUPAC Name(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3-fluorocyclopentyl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CNC5CCC(F)C5)c(OC)n4)c3Cl)c2Cl)cnc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C34H36Cl2FN7O3/c1-46-33-28(15-38-14-21-11-12-30(45)42-21)40-16-26(43-33)24-7-3-5-22(31(24)35)23-6-4-8-25(32(23)36)27-17-41-29(34(44-27)47-2)18-39-20-10-9-19(37)13-20/h3-8,16-17,19-21,38-39H,9-15,18H2,1-2H3,(H,42,45)/t19?,20?,21-/m0/s1
InChIKeySZYSHAWAOOHQDJ-CBNMVNINSA-N
XLogP5.94
TPSA123.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.61
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3-fluorocyclopentyl)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-fluorocyclopentyl)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-fluorocyclopentyl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (CID 139430402) is (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3-fluorocyclopentyl)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-fluorocyclopentyl)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-fluorocyclopentyl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3cccc(-c4cnc(CNC5CCC(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-fluorocyclopentyl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?
The InChIKey is SZYSHAWAOOHQDJ-CBNMVNINSA-N. The full InChI is InChI=1S/C34H36Cl2FN7O3/c1-46-33-28(15-38-14-21-11-12-30(45)42-21)40-16-26(43-33)24-7-3-5-22(31(24)35)23-6-4-8-25(32(23)36)27-17-41-29(34(44-27)47-2)18-39-20-10-9-19(37)13-20/h3-8,16-17,19-21,38-39H,9-15,18H2,1-2H3,(H,42,45)/t19?,20?,21-/m0/s1.
What are the key properties of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3-fluorocyclopentyl)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-fluorocyclopentyl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 680.61 g/mol, XLogP of 5.94, 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-fluorocyclopentyl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 139430402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).