(2S)-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]-N-methylpyrrolidine-2-carboxamide

C35H38Cl2N8O4 — CID 139430283

About (2S)-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]-N-methylpyrrolidine-2-carboxamide

(2S)-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]-N-methylpyrrolidine-2-carboxamide (PubChem CID 139430283) has the molecular formula C35H38Cl2N8O4 and a molecular weight of 705.65 g/mol. Its IUPAC name is (2S)-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]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-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]-N-methylpyrrolidine-2-carboxamide
• PubChem CID: 139430283
• Molecular Formula: C35H38Cl2N8O4
• Molecular Weight: 705.65 g/mol
• Exact Mass: 704.24
• IUPAC Name: (2S)-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]-N-methylpyrrolidine-2-carboxamide
• SMILES: CNC(=O)[C@@H]1CCCN1Cc1ncc(-c2cccc(-c3cccc(-c4cnc(CNC[C@@H]5CCC(=O)N5)c(OC)n4)c3Cl)c2Cl)nc1OC
• InChI: InChI=1S/C35H38Cl2N8O4/c1-38-33(47)29-11-6-14-45(29)19-28-35(49-3)44-26(18-41-28)24-10-5-8-22(32(24)37)21-7-4-9-23(31(21)36)25-17-40-27(34(43-25)48-2)16-39-15-20-12-13-30(46)42-20/h4-5,7-10,17-18,20,29,39H,6,11-16,19H2,1-3H3,(H,38,47)(H,42,46)/t20-,29-/m0/s1
• InChIKey: JWODPPUDSMDCNI-WRONEBCDSA-N
• XLogP: 4.67
• TPSA: 143.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	705.65
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-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]-N-methylpyrrolidine-2-carboxamide?

The IUPAC name of (2S)-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]-N-methylpyrrolidine-2-carboxamide (CID 139430283) is (2S)-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]-N-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-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]-N-methylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-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]-N-methylpyrrolidine-2-carboxamide is CNC(=O)[C@@H]1CCCN1Cc1ncc(-c2cccc(-c3cccc(-c4cnc(CNC[C@@H]5CCC(=O)N5)c(OC)n4)c3Cl)c2Cl)nc1OC.

What is the InChIKey of (2S)-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]-N-methylpyrrolidine-2-carboxamide?

The InChIKey is JWODPPUDSMDCNI-WRONEBCDSA-N. The full InChI is InChI=1S/C35H38Cl2N8O4/c1-38-33(47)29-11-6-14-45(29)19-28-35(49-3)44-26(18-41-28)24-10-5-8-22(32(24)37)21-7-4-9-23(31(21)36)25-17-40-27(34(43-25)48-2)16-39-15-20-12-13-30(46)42-20/h4-5,7-10,17-18,20,29,39H,6,11-16,19H2,1-3H3,(H,38,47)(H,42,46)/t20-,29-/m0/s1.

What are the key properties of (2S)-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]-N-methylpyrrolidine-2-carboxamide?

(2S)-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]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 705.65 g/mol, XLogP of 4.67, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-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]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 139430283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).