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

C31H37ClF2N8O4S — CID 171775406

IUPAC6-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide
SMILESCN(C)CCCNC(=O)c1ccc(C(F)(F)c2cc(Cl)nc(N3CCN(S(=O)(=O)c4ccc(N5C[C@H](N)CC5=O)cc4)CC3)c2)nc1
InChIInChI=1S/C31H37ClF2N8O4S/c1-39(2)11-3-10-36-30(44)21-4-9-26(37-19-21)31(33,34)22-16-27(32)38-28(17-22)40-12-14-41(15-13-40)47(45,46)25-7-5-24(6-8-25)42-20-23(35)18-29(42)43/h4-9,16-17,19,23H,3,10-15,18,20,35H2,1-2H3,(H,36,44)/t23-/m1/s1
InChIKeyQBINIQOAFBMNBD-HSZRJFAPSA-N
MW691.21 g/mol
LogP2.53
Rot. Bonds11

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

6-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide (PubChem CID 171775406) has the molecular formula C31H37ClF2N8O4S and a molecular weight of 691.21 g/mol. Its IUPAC name is 6-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide
PubChem CID171775406
Molecular FormulaC31H37ClF2N8O4S
Molecular Weight691.21 g/mol
Exact Mass690.23
IUPAC Name6-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide
SMILESCN(C)CCCNC(=O)c1ccc(C(F)(F)c2cc(Cl)nc(N3CCN(S(=O)(=O)c4ccc(N5C[C@H](N)CC5=O)cc4)CC3)c2)nc1
InChIInChI=1S/C31H37ClF2N8O4S/c1-39(2)11-3-10-36-30(44)21-4-9-26(37-19-21)31(33,34)22-16-27(32)38-28(17-22)40-12-14-41(15-13-40)47(45,46)25-7-5-24(6-8-25)42-20-23(35)18-29(42)43/h4-9,16-17,19,23H,3,10-15,18,20,35H2,1-2H3,(H,36,44)/t23-/m1/s1
InChIKeyQBINIQOAFBMNBD-HSZRJFAPSA-N
XLogP2.53
TPSA145.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.21
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide?
The IUPAC name of 6-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide (CID 171775406) is 6-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide?
The canonical SMILES for 6-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide is CN(C)CCCNC(=O)c1ccc(C(F)(F)c2cc(Cl)nc(N3CCN(S(=O)(=O)c4ccc(N5C[C@H](N)CC5=O)cc4)CC3)c2)nc1.
What is the InChIKey of 6-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide?
The InChIKey is QBINIQOAFBMNBD-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H37ClF2N8O4S/c1-39(2)11-3-10-36-30(44)21-4-9-26(37-19-21)31(33,34)22-16-27(32)38-28(17-22)40-12-14-41(15-13-40)47(45,46)25-7-5-24(6-8-25)42-20-23(35)18-29(42)43/h4-9,16-17,19,23H,3,10-15,18,20,35H2,1-2H3,(H,36,44)/t23-/m1/s1.
What are the key properties of 6-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide?
6-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide has a molecular weight of 691.21 g/mol, XLogP of 2.53, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide is sourced from PubChem (CID 171775406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).