N-[4-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[3-[(2S)-5-oxopyrrolidin-2-yl]propyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]cyclohexyl]acetamide

C38H43Cl2N7O4 — CID 158591142

About N-[4-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[3-[(2S)-5-oxopyrrolidin-2-yl]propyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]cyclohexyl]acetamide

N-[4-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[3-[(2S)-5-oxopyrrolidin-2-yl]propyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]cyclohexyl]acetamide (PubChem CID 158591142) has the molecular formula C38H43Cl2N7O4 and a molecular weight of 732.71 g/mol. Its IUPAC name is N-[4-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[3-[(2S)-5-oxopyrrolidin-2-yl]propyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]cyclohexyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[3-[(2S)-5-oxopyrrolidin-2-yl]propyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]cyclohexyl]acetamide
• PubChem CID: 158591142
• Molecular Formula: C38H43Cl2N7O4
• Molecular Weight: 732.71 g/mol
• Exact Mass: 731.28
• IUPAC Name: N-[4-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[3-[(2S)-5-oxopyrrolidin-2-yl]propyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]cyclohexyl]acetamide
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4cnc(CNC5CCC(NC(C)=O)CC5)c(OC)n4)c3Cl)c2Cl)cnc1CCC[C@H]1CCC(=O)N1
• InChI: InChI=1S/C38H43Cl2N7O4/c1-22(48)44-25-15-13-23(14-16-25)41-21-33-38(51-3)47-32(20-43-33)29-11-6-9-27(36(29)40)26-8-5-10-28(35(26)39)31-19-42-30(37(46-31)50-2)12-4-7-24-17-18-34(49)45-24/h5-6,8-11,19-20,23-25,41H,4,7,12-18,21H2,1-3H3,(H,44,48)(H,45,49)/t23?,24-,25?/m0/s1
• InChIKey: HULNIZHCUFWPBM-BQCMWAFGSA-N
• XLogP: 6.73
• TPSA: 140.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.71
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[3-[(2S)-5-oxopyrrolidin-2-yl]propyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]cyclohexyl]acetamide?

The IUPAC name of N-[4-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[3-[(2S)-5-oxopyrrolidin-2-yl]propyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]cyclohexyl]acetamide (CID 158591142) is N-[4-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[3-[(2S)-5-oxopyrrolidin-2-yl]propyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]cyclohexyl]acetamide.

What is the SMILES notation for N-[4-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[3-[(2S)-5-oxopyrrolidin-2-yl]propyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]cyclohexyl]acetamide?

The canonical SMILES for N-[4-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[3-[(2S)-5-oxopyrrolidin-2-yl]propyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]cyclohexyl]acetamide is COc1nc(-c2cccc(-c3cccc(-c4cnc(CNC5CCC(NC(C)=O)CC5)c(OC)n4)c3Cl)c2Cl)cnc1CCC[C@H]1CCC(=O)N1.

What is the InChIKey of N-[4-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[3-[(2S)-5-oxopyrrolidin-2-yl]propyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]cyclohexyl]acetamide?

The InChIKey is HULNIZHCUFWPBM-BQCMWAFGSA-N. The full InChI is InChI=1S/C38H43Cl2N7O4/c1-22(48)44-25-15-13-23(14-16-25)41-21-33-38(51-3)47-32(20-43-33)29-11-6-9-27(36(29)40)26-8-5-10-28(35(26)39)31-19-42-30(37(46-31)50-2)12-4-7-24-17-18-34(49)45-24/h5-6,8-11,19-20,23-25,41H,4,7,12-18,21H2,1-3H3,(H,44,48)(H,45,49)/t23?,24-,25?/m0/s1.

What are the key properties of N-[4-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[3-[(2S)-5-oxopyrrolidin-2-yl]propyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]cyclohexyl]acetamide?

N-[4-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[3-[(2S)-5-oxopyrrolidin-2-yl]propyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]cyclohexyl]acetamide has a molecular weight of 732.71 g/mol, XLogP of 6.73, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[3-[(2S)-5-oxopyrrolidin-2-yl]propyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]cyclohexyl]acetamide is sourced from PubChem (CID 158591142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).