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

C31H37ClF2N8O5S — CID 171775404

IUPAC5-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-[3-(2-hydroxyethylamino)propyl]pyridine-2-carboxamide
SMILESN[C@@H]1CC(=O)N(c2ccc(S(=O)(=O)N3CCN(c4cc(C(F)(F)c5ccc(C(=O)NCCCNCCO)nc5)cc(Cl)n4)CC3)cc2)C1
InChIInChI=1S/C31H37ClF2N8O5S/c32-27-16-22(31(33,34)21-2-7-26(38-19-21)30(45)37-9-1-8-36-10-15-43)17-28(39-27)40-11-13-41(14-12-40)48(46,47)25-5-3-24(4-6-25)42-20-23(35)18-29(42)44/h2-7,16-17,19,23,36,43H,1,8-15,18,20,35H2,(H,37,45)/t23-/m1/s1
InChIKeyZGMAXAQCLAXVFG-HSZRJFAPSA-N
MW707.20 g/mol
LogP1.55
Rot. Bonds13

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

5-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-[3-(2-hydroxyethylamino)propyl]pyridine-2-carboxamide (PubChem CID 171775404) has the molecular formula C31H37ClF2N8O5S and a molecular weight of 707.20 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-(2-hydroxyethylamino)propyl]pyridine-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-(2-hydroxyethylamino)propyl]pyridine-2-carboxamide
PubChem CID171775404
Molecular FormulaC31H37ClF2N8O5S
Molecular Weight707.20 g/mol
Exact Mass706.23
IUPAC Name5-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-[3-(2-hydroxyethylamino)propyl]pyridine-2-carboxamide
SMILESN[C@@H]1CC(=O)N(c2ccc(S(=O)(=O)N3CCN(c4cc(C(F)(F)c5ccc(C(=O)NCCCNCCO)nc5)cc(Cl)n4)CC3)cc2)C1
InChIInChI=1S/C31H37ClF2N8O5S/c32-27-16-22(31(33,34)21-2-7-26(38-19-21)30(45)37-9-1-8-36-10-15-43)17-28(39-27)40-11-13-41(14-12-40)48(46,47)25-5-3-24(4-6-25)42-20-23(35)18-29(42)44/h2-7,16-17,19,23,36,43H,1,8-15,18,20,35H2,(H,37,45)/t23-/m1/s1
InChIKeyZGMAXAQCLAXVFG-HSZRJFAPSA-N
XLogP1.55
TPSA174.09 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500707.20
LogP ≤ 51.55
H-Bond Donors ≤ 54
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'}

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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-(2-hydroxyethylamino)propyl]pyridine-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-(2-hydroxyethylamino)propyl]pyridine-2-carboxamide (CID 171775404) is 5-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-[3-(2-hydroxyethylamino)propyl]pyridine-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-(2-hydroxyethylamino)propyl]pyridine-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-(2-hydroxyethylamino)propyl]pyridine-2-carboxamide is N[C@@H]1CC(=O)N(c2ccc(S(=O)(=O)N3CCN(c4cc(C(F)(F)c5ccc(C(=O)NCCCNCCO)nc5)cc(Cl)n4)CC3)cc2)C1.
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-(2-hydroxyethylamino)propyl]pyridine-2-carboxamide?
The InChIKey is ZGMAXAQCLAXVFG-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H37ClF2N8O5S/c32-27-16-22(31(33,34)21-2-7-26(38-19-21)30(45)37-9-1-8-36-10-15-43)17-28(39-27)40-11-13-41(14-12-40)48(46,47)25-5-3-24(4-6-25)42-20-23(35)18-29(42)44/h2-7,16-17,19,23,36,43H,1,8-15,18,20,35H2,(H,37,45)/t23-/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-(2-hydroxyethylamino)propyl]pyridine-2-carboxamide?
5-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-[3-(2-hydroxyethylamino)propyl]pyridine-2-carboxamide has a molecular weight of 707.20 g/mol, XLogP of 1.55, 13 rotatable bonds, 4 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-(2-hydroxyethylamino)propyl]pyridine-2-carboxamide is sourced from PubChem (CID 171775404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).