(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[[(1R,2S)-2-fluorocyclopropyl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one

C32H32Cl2FN7O3 — CID 139430411

IUPAC(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[[(1R,2S)-2-fluorocyclopropyl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CN[C@@H]5C[C@@H]5F)c(OC)n4)c3Cl)c2Cl)cnc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C32H32Cl2FN7O3/c1-44-31-26(13-36-12-17-9-10-28(43)40-17)38-14-24(41-31)20-7-3-5-18(29(20)33)19-6-4-8-21(30(19)34)25-15-39-27(32(42-25)45-2)16-37-23-11-22(23)35/h3-8,14-15,17,22-23,36-37H,9-13,16H2,1-2H3,(H,40,43)/t17-,22-,23+/m0/s1
InChIKeyDEHPJLPEURBHFJ-PDIWNELESA-N
MW652.56 g/mol
LogP5.16
Rot. Bonds12

About (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[[(1R,2S)-2-fluorocyclopropyl]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-[[[(1R,2S)-2-fluorocyclopropyl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 139430411) has the molecular formula C32H32Cl2FN7O3 and a molecular weight of 652.56 g/mol. Its IUPAC name is (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[[(1R,2S)-2-fluorocyclopropyl]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-[[[(1R,2S)-2-fluorocyclopropyl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
PubChem CID139430411
Molecular FormulaC32H32Cl2FN7O3
Molecular Weight652.56 g/mol
Exact Mass651.19
IUPAC Name(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[[(1R,2S)-2-fluorocyclopropyl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CN[C@@H]5C[C@@H]5F)c(OC)n4)c3Cl)c2Cl)cnc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C32H32Cl2FN7O3/c1-44-31-26(13-36-12-17-9-10-28(43)40-17)38-14-24(41-31)20-7-3-5-18(29(20)33)19-6-4-8-21(30(19)34)25-15-39-27(32(42-25)45-2)16-37-23-11-22(23)35/h3-8,14-15,17,22-23,36-37H,9-13,16H2,1-2H3,(H,40,43)/t17-,22-,23+/m0/s1
InChIKeyDEHPJLPEURBHFJ-PDIWNELESA-N
XLogP5.16
TPSA123.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.56
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[[(1R,2S)-2-fluorocyclopropyl]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-[[[(1R,2S)-2-fluorocyclopropyl]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-[[[(1R,2S)-2-fluorocyclopropyl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (CID 139430411) is (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[[(1R,2S)-2-fluorocyclopropyl]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-[[[(1R,2S)-2-fluorocyclopropyl]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-[[[(1R,2S)-2-fluorocyclopropyl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3cccc(-c4cnc(CN[C@@H]5C[C@@H]5F)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-[[[(1R,2S)-2-fluorocyclopropyl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?
The InChIKey is DEHPJLPEURBHFJ-PDIWNELESA-N. The full InChI is InChI=1S/C32H32Cl2FN7O3/c1-44-31-26(13-36-12-17-9-10-28(43)40-17)38-14-24(41-31)20-7-3-5-18(29(20)33)19-6-4-8-21(30(19)34)25-15-39-27(32(42-25)45-2)16-37-23-11-22(23)35/h3-8,14-15,17,22-23,36-37H,9-13,16H2,1-2H3,(H,40,43)/t17-,22-,23+/m0/s1.
What are the key properties of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[[(1R,2S)-2-fluorocyclopropyl]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-[[[(1R,2S)-2-fluorocyclopropyl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 652.56 g/mol, XLogP of 5.16, 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-[[[(1R,2S)-2-fluorocyclopropyl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 139430411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).