1-[[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]methyl]-3-methylazetidine-3-carbonitrile

C34H34Cl2N8O3 — CID 139430425

About 1-[[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]methyl]-3-methylazetidine-3-carbonitrile

1-[[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]methyl]-3-methylazetidine-3-carbonitrile (PubChem CID 139430425) has the molecular formula C34H34Cl2N8O3 and a molecular weight of 673.61 g/mol. Its IUPAC name is 1-[[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]methyl]-3-methylazetidine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[[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]methyl]-3-methylazetidine-3-carbonitrile
• PubChem CID: 139430425
• Molecular Formula: C34H34Cl2N8O3
• Molecular Weight: 673.61 g/mol
• Exact Mass: 672.21
• IUPAC Name: 1-[[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]methyl]-3-methylazetidine-3-carbonitrile
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC(C)(C#N)C5)c(OC)n4)c3Cl)c2Cl)cnc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C34H34Cl2N8O3/c1-34(17-37)18-44(19-34)16-28-33(47-3)43-26(15-40-28)24-9-5-7-22(31(24)36)21-6-4-8-23(30(21)35)25-14-39-27(32(42-25)46-2)13-38-12-20-10-11-29(45)41-20/h4-9,14-15,20,38H,10-13,16,18-19H2,1-3H3,(H,41,45)/t20-/m0/s1
• InChIKey: CDDFIXRJQIDDBC-FQEVSTJZSA-N
• XLogP: 5.31
• TPSA: 138.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.61
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[[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]methyl]-3-methylazetidine-3-carbonitrile?

The IUPAC name of 1-[[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]methyl]-3-methylazetidine-3-carbonitrile (CID 139430425) is 1-[[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]methyl]-3-methylazetidine-3-carbonitrile.

What is the SMILES notation for 1-[[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]methyl]-3-methylazetidine-3-carbonitrile?

The canonical SMILES for 1-[[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]methyl]-3-methylazetidine-3-carbonitrile is COc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC(C)(C#N)C5)c(OC)n4)c3Cl)c2Cl)cnc1CNC[C@@H]1CCC(=O)N1.

What is the InChIKey of 1-[[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]methyl]-3-methylazetidine-3-carbonitrile?

The InChIKey is CDDFIXRJQIDDBC-FQEVSTJZSA-N. The full InChI is InChI=1S/C34H34Cl2N8O3/c1-34(17-37)18-44(19-34)16-28-33(47-3)43-26(15-40-28)24-9-5-7-22(31(24)36)21-6-4-8-23(30(21)35)25-14-39-27(32(42-25)46-2)13-38-12-20-10-11-29(45)41-20/h4-9,14-15,20,38H,10-13,16,18-19H2,1-3H3,(H,41,45)/t20-/m0/s1.

What are the key properties of 1-[[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]methyl]-3-methylazetidine-3-carbonitrile?

1-[[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]methyl]-3-methylazetidine-3-carbonitrile has a molecular weight of 673.61 g/mol, XLogP of 5.31, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[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]methyl]-3-methylazetidine-3-carbonitrile is sourced from PubChem (CID 139430425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).