5-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-[3-(dimethylamino)propyl]pyrazine-2-carboxamide

C₃₀H₃₆ClF₂N₉O₄S — CID 171775386

About 5-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-[3-(dimethylamino)propyl]pyrazine-2-carboxamide

5-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-[3-(dimethylamino)propyl]pyrazine-2-carboxamide (PubChem CID 171775386) has the molecular formula C₃₀H₃₆ClF₂N₉O₄S and a molecular weight of 692.19 g/mol. Its IUPAC name is 5-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-[3-(dimethylamino)propyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-[3-(dimethylamino)propyl]pyrazine-2-carboxamide
• PubChem CID: 171775386
• Molecular Formula: C₃₀H₃₆ClF₂N₉O₄S
• Molecular Weight: 692.19 g/mol
• Exact Mass: 691.23
• IUPAC Name: 5-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-[3-(dimethylamino)propyl]pyrazine-2-carboxamide
• SMILES: CN(C)CCCNC(=O)c1cnc(C(F)(F)c2cc(Cl)nc(N3CCN(S(=O)(=O)c4ccc(N5C[C@H](N)CC5=O)cc4)CC3)c2)cn1
• InChI: InChI=1S/C30H36ClF2N9O4S/c1-39(2)9-3-8-35-29(44)24-17-37-25(18-36-24)30(32,33)20-14-26(31)38-27(15-20)40-10-12-41(13-11-40)47(45,46)23-6-4-22(5-7-23)42-19-21(34)16-28(42)43/h4-7,14-15,17-18,21H,3,8-13,16,19,34H2,1-2H3,(H,35,44)/t21-/m1/s1
• InChIKey: FTIHGUNSYWPMKC-OAQYLSRUSA-N
• XLogP: 1.92
• TPSA: 157.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	692.19
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-[3-(dimethylamino)propyl]pyrazine-2-carboxamide?

The IUPAC name of 5-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-[3-(dimethylamino)propyl]pyrazine-2-carboxamide (CID 171775386) is 5-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-[3-(dimethylamino)propyl]pyrazine-2-carboxamide.

What is the SMILES notation for 5-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-[3-(dimethylamino)propyl]pyrazine-2-carboxamide?

The canonical SMILES for 5-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-[3-(dimethylamino)propyl]pyrazine-2-carboxamide is CN(C)CCCNC(=O)c1cnc(C(F)(F)c2cc(Cl)nc(N3CCN(S(=O)(=O)c4ccc(N5C[C@H](N)CC5=O)cc4)CC3)c2)cn1.

What is the InChIKey of 5-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-[3-(dimethylamino)propyl]pyrazine-2-carboxamide?

The InChIKey is FTIHGUNSYWPMKC-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H36ClF2N9O4S/c1-39(2)9-3-8-35-29(44)24-17-37-25(18-36-24)30(32,33)20-14-26(31)38-27(15-20)40-10-12-41(13-11-40)47(45,46)23-6-4-22(5-7-23)42-19-21(34)16-28(42)43/h4-7,14-15,17-18,21H,3,8-13,16,19,34H2,1-2H3,(H,35,44)/t21-/m1/s1.

What are the key properties of 5-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-[3-(dimethylamino)propyl]pyrazine-2-carboxamide?

5-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-[3-(dimethylamino)propyl]pyrazine-2-carboxamide has a molecular weight of 692.19 g/mol, XLogP of 1.92, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-[3-(dimethylamino)propyl]pyrazine-2-carboxamide is sourced from PubChem (CID 171775386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171775386 — identifiers, structure, computed properties (public domain)

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