N-hydroxy-5-[4-[2-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]phenyl]-6-(2-methylsulfonylethyl)pyridine-3-carboxamide

C28H31N5O4S — CID 91666315

IUPACN-hydroxy-5-[4-[2-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]phenyl]-6-(2-methylsulfonylethyl)pyridine-3-carboxamide
SMILESCN1CCN(Cc2ccc(C#Cc3ccc(-c4cc(C(=O)NO)cnc4CCS(C)(=O)=O)cc3)cn2)CC1
InChIInChI=1S/C28H31N5O4S/c1-32-12-14-33(15-13-32)20-25-10-7-22(18-29-25)4-3-21-5-8-23(9-6-21)26-17-24(28(34)31-35)19-30-27(26)11-16-38(2,36)37/h5-10,17-19,35H,11-16,20H2,1-2H3,(H,31,34)
InChIKeyVDIZUXTUIBZFLD-UHFFFAOYSA-N
MW533.65 g/mol
LogP2.00
Rot. Bonds7

About N-hydroxy-5-[4-[2-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]phenyl]-6-(2-methylsulfonylethyl)pyridine-3-carboxamide

N-hydroxy-5-[4-[2-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]phenyl]-6-(2-methylsulfonylethyl)pyridine-3-carboxamide (PubChem CID 91666315) has the molecular formula C28H31N5O4S and a molecular weight of 533.65 g/mol. Its IUPAC name is N-hydroxy-5-[4-[2-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]phenyl]-6-(2-methylsulfonylethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-hydroxy-5-[4-[2-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]phenyl]-6-(2-methylsulfonylethyl)pyridine-3-carboxamide
PubChem CID91666315
Molecular FormulaC28H31N5O4S
Molecular Weight533.65 g/mol
Exact Mass533.21
IUPAC NameN-hydroxy-5-[4-[2-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]phenyl]-6-(2-methylsulfonylethyl)pyridine-3-carboxamide
SMILESCN1CCN(Cc2ccc(C#Cc3ccc(-c4cc(C(=O)NO)cnc4CCS(C)(=O)=O)cc3)cn2)CC1
InChIInChI=1S/C28H31N5O4S/c1-32-12-14-33(15-13-32)20-25-10-7-22(18-29-25)4-3-21-5-8-23(9-6-21)26-17-24(28(34)31-35)19-30-27(26)11-16-38(2,36)37/h5-10,17-19,35H,11-16,20H2,1-2H3,(H,31,34)
InChIKeyVDIZUXTUIBZFLD-UHFFFAOYSA-N
XLogP2.00
TPSA115.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.65
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-5-[4-[2-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]phenyl]-6-(2-methylsulfonylethyl)pyridine-3-carboxamide?
The IUPAC name of N-hydroxy-5-[4-[2-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]phenyl]-6-(2-methylsulfonylethyl)pyridine-3-carboxamide (CID 91666315) is N-hydroxy-5-[4-[2-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]phenyl]-6-(2-methylsulfonylethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-hydroxy-5-[4-[2-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]phenyl]-6-(2-methylsulfonylethyl)pyridine-3-carboxamide?
The canonical SMILES for N-hydroxy-5-[4-[2-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]phenyl]-6-(2-methylsulfonylethyl)pyridine-3-carboxamide is CN1CCN(Cc2ccc(C#Cc3ccc(-c4cc(C(=O)NO)cnc4CCS(C)(=O)=O)cc3)cn2)CC1.
What is the InChIKey of N-hydroxy-5-[4-[2-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]phenyl]-6-(2-methylsulfonylethyl)pyridine-3-carboxamide?
The InChIKey is VDIZUXTUIBZFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O4S/c1-32-12-14-33(15-13-32)20-25-10-7-22(18-29-25)4-3-21-5-8-23(9-6-21)26-17-24(28(34)31-35)19-30-27(26)11-16-38(2,36)37/h5-10,17-19,35H,11-16,20H2,1-2H3,(H,31,34).
What are the key properties of N-hydroxy-5-[4-[2-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]phenyl]-6-(2-methylsulfonylethyl)pyridine-3-carboxamide?
N-hydroxy-5-[4-[2-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]phenyl]-6-(2-methylsulfonylethyl)pyridine-3-carboxamide has a molecular weight of 533.65 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-5-[4-[2-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]phenyl]-6-(2-methylsulfonylethyl)pyridine-3-carboxamide is sourced from PubChem (CID 91666315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).