5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-2-carboxamide

C29H33FN6O2 — CID 56654101

IUPAC5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-2-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3ccc(C(=O)N4CCN(Cc5ccc(F)cc5)CC4)cn3)cc2)CC1
InChIInChI=1S/C29H33FN6O2/c1-33-12-16-35(17-13-33)26-9-7-25(8-10-26)32-28(37)27-11-4-23(20-31-27)29(38)36-18-14-34(15-19-36)21-22-2-5-24(30)6-3-22/h2-11,20H,12-19,21H2,1H3,(H,32,37)
InChIKeyQSOJIZDCHOEGLA-UHFFFAOYSA-N
MW516.62 g/mol
LogP3.18
Rot. Bonds6

About 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-2-carboxamide

5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-2-carboxamide (PubChem CID 56654101) has the molecular formula C29H33FN6O2 and a molecular weight of 516.62 g/mol. Its IUPAC name is 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-2-carboxamide
PubChem CID56654101
Molecular FormulaC29H33FN6O2
Molecular Weight516.62 g/mol
Exact Mass516.26
IUPAC Name5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-2-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3ccc(C(=O)N4CCN(Cc5ccc(F)cc5)CC4)cn3)cc2)CC1
InChIInChI=1S/C29H33FN6O2/c1-33-12-16-35(17-13-33)26-9-7-25(8-10-26)32-28(37)27-11-4-23(20-31-27)29(38)36-18-14-34(15-19-36)21-22-2-5-24(30)6-3-22/h2-11,20H,12-19,21H2,1H3,(H,32,37)
InChIKeyQSOJIZDCHOEGLA-UHFFFAOYSA-N
XLogP3.18
TPSA72.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.62
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-N-(4-methylphenyl)benzamide
CID 42850972
N-[4-[(4-cyanophenyl)methylcarbamoyl]phenyl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide
CID 56654437
N-[4-(3-cyanophenyl)phenyl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide
CID 56653758
[4-(4-fluorophenyl)piperazin-1-yl]-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methanone
CID 109154538
N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-4-fluorobenzamide
CID 17050565
4-(azepan-1-ylmethyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 53278710
(6-bromo-3-pyridinyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 58073332
N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(pentylamino)pyridine-2-carboxamide
CID 109195891
[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 109154708
N-ethyl-4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]benzamide
CID 46043618
[5-(4-fluoroanilino)-2-pyridinyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 109193490
N-(4-fluorophenyl)-2-(4-methylpiperazine-1-carbonyl)pyridine-4-carboxamide
CID 109084353

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-2-carboxamide?
The IUPAC name of 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-2-carboxamide (CID 56654101) is 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-2-carboxamide.
What is the SMILES notation for 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-2-carboxamide?
The canonical SMILES for 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-2-carboxamide is CN1CCN(c2ccc(NC(=O)c3ccc(C(=O)N4CCN(Cc5ccc(F)cc5)CC4)cn3)cc2)CC1.
What is the InChIKey of 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-2-carboxamide?
The InChIKey is QSOJIZDCHOEGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN6O2/c1-33-12-16-35(17-13-33)26-9-7-25(8-10-26)32-28(37)27-11-4-23(20-31-27)29(38)36-18-14-34(15-19-36)21-22-2-5-24(30)6-3-22/h2-11,20H,12-19,21H2,1H3,(H,32,37).
What are the key properties of 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-2-carboxamide?
5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-2-carboxamide has a molecular weight of 516.62 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 56654101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).