N-[(3R)-3-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]butyl]formamide

C36H41Cl2N7O3 — CID 170227710

About N-[(3R)-3-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]butyl]formamide

N-[(3R)-3-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]butyl]formamide (PubChem CID 170227710) has the molecular formula C36H41Cl2N7O3 and a molecular weight of 690.68 g/mol. Its IUPAC name is N-[(3R)-3-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]butyl]formamide.

Molecular Properties

• Compound Name: N-[(3R)-3-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]butyl]formamide
• PubChem CID: 170227710
• Molecular Formula: C36H41Cl2N7O3
• Molecular Weight: 690.68 g/mol
• Exact Mass: 689.26
• IUPAC Name: N-[(3R)-3-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]butyl]formamide
• SMILES: C=C1CC[C@@H](CNCc2ncc(-c3cccc(-c4cccc(-c5ccc(CN[C@H](C)CCNC=O)c(OC)n5)c4Cl)c3Cl)nc2OC)N1
• InChI: InChI=1S/C36H41Cl2N7O3/c1-22(15-16-39-21-46)41-17-24-12-14-30(44-35(24)47-3)28-9-5-7-26(33(28)37)27-8-6-10-29(34(27)38)31-20-42-32(36(45-31)48-4)19-40-18-25-13-11-23(2)43-25/h5-10,12,14,20-22,25,40-41,43H,2,11,13,15-19H2,1,3-4H3,(H,39,46)/t22-,25+/m1/s1
• InChIKey: GLFQBQSCDCMLOA-RDGATRHJSA-N
• XLogP: 6.17
• TPSA: 122.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.68
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]butyl]formamide?

The IUPAC name of N-[(3R)-3-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]butyl]formamide (CID 170227710) is N-[(3R)-3-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]butyl]formamide.

What is the SMILES notation for N-[(3R)-3-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]butyl]formamide?

The canonical SMILES for N-[(3R)-3-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]butyl]formamide is C=C1CC[C@@H](CNCc2ncc(-c3cccc(-c4cccc(-c5ccc(CN[C@H](C)CCNC=O)c(OC)n5)c4Cl)c3Cl)nc2OC)N1.

What is the InChIKey of N-[(3R)-3-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]butyl]formamide?

The InChIKey is GLFQBQSCDCMLOA-RDGATRHJSA-N. The full InChI is InChI=1S/C36H41Cl2N7O3/c1-22(15-16-39-21-46)41-17-24-12-14-30(44-35(24)47-3)28-9-5-7-26(33(28)37)27-8-6-10-29(34(27)38)31-20-42-32(36(45-31)48-4)19-40-18-25-13-11-23(2)43-25/h5-10,12,14,20-22,25,40-41,43H,2,11,13,15-19H2,1,3-4H3,(H,39,46)/t22-,25+/m1/s1.

What are the key properties of N-[(3R)-3-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]butyl]formamide?

N-[(3R)-3-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]butyl]formamide has a molecular weight of 690.68 g/mol, XLogP of 6.17, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-3-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]butyl]formamide is sourced from PubChem (CID 170227710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).