6-[4-[2-[2-(5-hydroxy-3-pyridinyl)ethynyl]benzoyl]piperazin-1-yl]-N-(4-methoxyphenyl)pyridazine-3-carboxamide

C30H26N6O4 — CID 169273238

IUPAC6-[4-[2-[2-(5-hydroxy-3-pyridinyl)ethynyl]benzoyl]piperazin-1-yl]-N-(4-methoxyphenyl)pyridazine-3-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc(N3CCN(C(=O)c4ccccc4C#Cc4cncc(O)c4)CC3)nn2)cc1
InChIInChI=1S/C30H26N6O4/c1-40-25-10-8-23(9-11-25)32-29(38)27-12-13-28(34-33-27)35-14-16-36(17-15-35)30(39)26-5-3-2-4-22(26)7-6-21-18-24(37)20-31-19-21/h2-5,8-13,18-20,37H,14-17H2,1H3,(H,32,38)
InChIKeyNEJNKBMQMKSBNG-UHFFFAOYSA-N
MW534.58 g/mol
LogP3.20
Rot. Bonds5

About 6-[4-[2-[2-(5-hydroxy-3-pyridinyl)ethynyl]benzoyl]piperazin-1-yl]-N-(4-methoxyphenyl)pyridazine-3-carboxamide

6-[4-[2-[2-(5-hydroxy-3-pyridinyl)ethynyl]benzoyl]piperazin-1-yl]-N-(4-methoxyphenyl)pyridazine-3-carboxamide (PubChem CID 169273238) has the molecular formula C30H26N6O4 and a molecular weight of 534.58 g/mol. Its IUPAC name is 6-[4-[2-[2-(5-hydroxy-3-pyridinyl)ethynyl]benzoyl]piperazin-1-yl]-N-(4-methoxyphenyl)pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[4-[2-[2-(5-hydroxy-3-pyridinyl)ethynyl]benzoyl]piperazin-1-yl]-N-(4-methoxyphenyl)pyridazine-3-carboxamide
PubChem CID169273238
Molecular FormulaC30H26N6O4
Molecular Weight534.58 g/mol
Exact Mass534.20
IUPAC Name6-[4-[2-[2-(5-hydroxy-3-pyridinyl)ethynyl]benzoyl]piperazin-1-yl]-N-(4-methoxyphenyl)pyridazine-3-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc(N3CCN(C(=O)c4ccccc4C#Cc4cncc(O)c4)CC3)nn2)cc1
InChIInChI=1S/C30H26N6O4/c1-40-25-10-8-23(9-11-25)32-29(38)27-12-13-28(34-33-27)35-14-16-36(17-15-35)30(39)26-5-3-2-4-22(26)7-6-21-18-24(37)20-31-19-21/h2-5,8-13,18-20,37H,14-17H2,1H3,(H,32,38)
InChIKeyNEJNKBMQMKSBNG-UHFFFAOYSA-N
XLogP3.20
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.58
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-tert-butylsulfonyl-6-[4-[2-[2-(5-hydroxy-3-pyridinyl)ethynyl]benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 169272932
6-[4-[2-[2-(3-hydroxyphenyl)ethynyl]benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid
CID 169271535
6-[4-[5-[2-(5-hydroxy-3-pyridinyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]-N-propylpyridazine-3-carboxamide
CID 169271086
6-[4-[[2-[2-(5-hydroxy-3-pyridinyl)ethynyl]phenyl]methyl]piperazin-1-yl]-N-propylpyridazine-3-carboxamide
CID 169271787
6-[4-[5-[2-(5-hydroxy-3-pyridinyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide
CID 178064636
6-[4-[[3-(5-hydroxy-3-pyridinyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]-N-(4-methoxyphenyl)pyridazine-3-carboxamide
CID 169271978
6-[4-[4-(5-hydroxy-3-pyridinyl)naphthalene-1-carbonyl]piperazin-1-yl]-N-methylsulfonylpyridazine-3-carboxamide
CID 169272209
ethyl 4-[6-[(4-ethoxyphenyl)carbamoyl]pyridazin-3-yl]piperazine-1-carboxylate
CID 109123840
6-[4-(4-hydroxyphenyl)piperazin-1-yl]-N-phenylpyridazine-3-carboxamide
CID 133313205
N-(3,5-dimethoxyphenyl)-6-pyrrolidin-1-ylpyridazine-3-carboxamide
CID 121027738
6-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-phenylpyridazine-3-carboxamide
CID 133313221
prop-2-enyl 6-[4-[5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]pyridazine-3-carboxylate
CID 169273375

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[2-(5-hydroxy-3-pyridinyl)ethynyl]benzoyl]piperazin-1-yl]-N-(4-methoxyphenyl)pyridazine-3-carboxamide?
The IUPAC name of 6-[4-[2-[2-(5-hydroxy-3-pyridinyl)ethynyl]benzoyl]piperazin-1-yl]-N-(4-methoxyphenyl)pyridazine-3-carboxamide (CID 169273238) is 6-[4-[2-[2-(5-hydroxy-3-pyridinyl)ethynyl]benzoyl]piperazin-1-yl]-N-(4-methoxyphenyl)pyridazine-3-carboxamide.
What is the SMILES notation for 6-[4-[2-[2-(5-hydroxy-3-pyridinyl)ethynyl]benzoyl]piperazin-1-yl]-N-(4-methoxyphenyl)pyridazine-3-carboxamide?
The canonical SMILES for 6-[4-[2-[2-(5-hydroxy-3-pyridinyl)ethynyl]benzoyl]piperazin-1-yl]-N-(4-methoxyphenyl)pyridazine-3-carboxamide is COc1ccc(NC(=O)c2ccc(N3CCN(C(=O)c4ccccc4C#Cc4cncc(O)c4)CC3)nn2)cc1.
What is the InChIKey of 6-[4-[2-[2-(5-hydroxy-3-pyridinyl)ethynyl]benzoyl]piperazin-1-yl]-N-(4-methoxyphenyl)pyridazine-3-carboxamide?
The InChIKey is NEJNKBMQMKSBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N6O4/c1-40-25-10-8-23(9-11-25)32-29(38)27-12-13-28(34-33-27)35-14-16-36(17-15-35)30(39)26-5-3-2-4-22(26)7-6-21-18-24(37)20-31-19-21/h2-5,8-13,18-20,37H,14-17H2,1H3,(H,32,38).
What are the key properties of 6-[4-[2-[2-(5-hydroxy-3-pyridinyl)ethynyl]benzoyl]piperazin-1-yl]-N-(4-methoxyphenyl)pyridazine-3-carboxamide?
6-[4-[2-[2-(5-hydroxy-3-pyridinyl)ethynyl]benzoyl]piperazin-1-yl]-N-(4-methoxyphenyl)pyridazine-3-carboxamide has a molecular weight of 534.58 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-[2-(5-hydroxy-3-pyridinyl)ethynyl]benzoyl]piperazin-1-yl]-N-(4-methoxyphenyl)pyridazine-3-carboxamide is sourced from PubChem (CID 169273238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).