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

IUPAC5-[[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
SMILESCN(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
InChIInChI=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
InChIKeyFTIHGUNSYWPMKC-OAQYLSRUSA-N
MW692.19 g/mol
LogP1.92
Rot. Bonds11

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 Name5-[[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 CID171775386
Molecular FormulaC30H36ClF2N9O4S
Molecular Weight692.19 g/mol
Exact Mass691.23
IUPAC Name5-[[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
SMILESCN(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
InChIInChI=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
InChIKeyFTIHGUNSYWPMKC-OAQYLSRUSA-N
XLogP1.92
TPSA157.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.19
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).