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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Related Compounds

4-[6-(4-acetylphenyl)-3-pyridinyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 90684287
4-[4-(5-acetyl-2-pyridinyl)-2-fluorophenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 90684310
(2R)-4-[4-(5-acetyl-2-pyridinyl)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 90684312
(2R)-4-[4-(6-acetyl-3-pyridinyl)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 90684313
3-Phenylsulfonamidocarbonyl-6-(5-phenylsulfonamidocarbonyl-2-pyridyl)pyridine
CID 14925429
6-(4-fluorophenyl)-N-(2-methylsulfonylethyl)-5-pyridin-3-ylpyridine-3-carboxamide
CID 172435974
[4-(1-Methylpiperidin-4-yl)piperazin-1-yl]-[6-(4-methylsulfonylphenyl)-3-pyridinyl]methanone
CID 172436212
4-[(3E)-1-(2,4-difluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]benzamide
CID 136367962
2-(3-Amino-4-hydroxyimino-2-methylcyclohexa-1,5-dien-1-yl)-4-[4-(5-fluoro-2-methylsulfonylphenyl)phenyl]pyridine-3-carboxamide
CID 142656084
N-hydroxy-4-[octylsulfonylmethyl(pyridin-3-yl)amino]-7-(trifluoromethyl)quinoline-3-carboxamide
CID 10119586
4-Methylsulfonylsulfanyl-1-[4-(6-pyridin-2-ylpyridine-3-carbonyl)piperazin-1-yl]butan-1-one
CID 10275584
4-[[(2S,6R)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-N-hydroxybenzamide
CID 11464186

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).