6-[4-[[2-[2-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]ethynyl]phenyl]methyl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]pyridazine-3-carboxamide

C43H38FN7O3 — CID 170406164

IUPAC6-[4-[[2-[2-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]ethynyl]phenyl]methyl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]pyridazine-3-carboxamide
SMILESCN(C)C(=O)c1cc(-c2ccc(C#Cc3ccccc3CN3CCN(c4ccc(C(=O)NCc5ccc(F)cc5)nn4)CC3)cn2)c2ccccc2c1O
InChIInChI=1S/C43H38FN7O3/c1-49(2)43(54)37-25-36(34-9-5-6-10-35(34)41(37)52)38-18-14-29(26-45-38)11-15-31-7-3-4-8-32(31)28-50-21-23-51(24-22-50)40-20-19-39(47-48-40)42(53)46-27-30-12-16-33(44)17-13-30/h3-10,12-14,16-20,25-26,52H,21-24,27-28H2,1-2H3,(H,46,53)
InChIKeyZNDNLVIUWCZTRA-UHFFFAOYSA-N
MW719.82 g/mol
LogP5.89
Rot. Bonds8

About 6-[4-[[2-[2-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]ethynyl]phenyl]methyl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]pyridazine-3-carboxamide

6-[4-[[2-[2-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]ethynyl]phenyl]methyl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]pyridazine-3-carboxamide (PubChem CID 170406164) has the molecular formula C43H38FN7O3 and a molecular weight of 719.82 g/mol. Its IUPAC name is 6-[4-[[2-[2-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]ethynyl]phenyl]methyl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[4-[[2-[2-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]ethynyl]phenyl]methyl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]pyridazine-3-carboxamide
PubChem CID170406164
Molecular FormulaC43H38FN7O3
Molecular Weight719.82 g/mol
Exact Mass719.30
IUPAC Name6-[4-[[2-[2-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]ethynyl]phenyl]methyl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]pyridazine-3-carboxamide
SMILESCN(C)C(=O)c1cc(-c2ccc(C#Cc3ccccc3CN3CCN(c4ccc(C(=O)NCc5ccc(F)cc5)nn4)CC3)cn2)c2ccccc2c1O
InChIInChI=1S/C43H38FN7O3/c1-49(2)43(54)37-25-36(34-9-5-6-10-35(34)41(37)52)38-18-14-29(26-45-38)11-15-31-7-3-4-8-32(31)28-50-21-23-51(24-22-50)40-20-19-39(47-48-40)42(53)46-27-30-12-16-33(44)17-13-30/h3-10,12-14,16-20,25-26,52H,21-24,27-28H2,1-2H3,(H,46,53)
InChIKeyZNDNLVIUWCZTRA-UHFFFAOYSA-N
XLogP5.89
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.82
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[4-[[2-[2-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]ethynyl]phenyl]methyl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]pyridazine-3-carboxamide with MolForge

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Related Compounds

4-Fluoro-5-[6-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]-methylamino]pyridazin-3-yl]-2-hydroxybenzamide
CID 136413696
5-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-2-hydroxy-N-methylbenzamide
CID 137067605
4-fluoro-5-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-2-hydroxy-N-methylbenzamide
CID 137067609
5-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-2-hydroxy-N,N-dimethylbenzamide
CID 137255770
Prop-2-enyl 6-[4-[4-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoyl]piperazin-1-yl]pyridazine-3-carboxylate
CID 164571039
6-[4-[4-[6-[3-(Dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid
CID 164571087
N-[(4-fluorophenyl)methyl]-6-[4-[[2-[6-(3-formyl-4-hydroxynaphthalen-1-yl)-3-pyridinyl]phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 167167630
6-[4-[4-(5-hydroxy-3-pyridinyl)naphthalene-1-carbonyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide
CID 178064503
6-[4-[[4-(5-hydroxy-3-pyridinyl)naphthalen-1-yl]methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide
CID 178064757
6-Hydroxy-7-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]isoquinoline-1-carboxamide
CID 136607617
7-[6-[[(1R,5S)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-N-methylisoquinoline-3-carboxamide
CID 154598774
7-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-N-methylisoquinoline-3-carboxamide
CID 154598987

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[2-[2-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]ethynyl]phenyl]methyl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]pyridazine-3-carboxamide?
The IUPAC name of 6-[4-[[2-[2-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]ethynyl]phenyl]methyl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]pyridazine-3-carboxamide (CID 170406164) is 6-[4-[[2-[2-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]ethynyl]phenyl]methyl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]pyridazine-3-carboxamide.
What is the SMILES notation for 6-[4-[[2-[2-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]ethynyl]phenyl]methyl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]pyridazine-3-carboxamide?
The canonical SMILES for 6-[4-[[2-[2-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]ethynyl]phenyl]methyl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]pyridazine-3-carboxamide is CN(C)C(=O)c1cc(-c2ccc(C#Cc3ccccc3CN3CCN(c4ccc(C(=O)NCc5ccc(F)cc5)nn4)CC3)cn2)c2ccccc2c1O.
What is the InChIKey of 6-[4-[[2-[2-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]ethynyl]phenyl]methyl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]pyridazine-3-carboxamide?
The InChIKey is ZNDNLVIUWCZTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H38FN7O3/c1-49(2)43(54)37-25-36(34-9-5-6-10-35(34)41(37)52)38-18-14-29(26-45-38)11-15-31-7-3-4-8-32(31)28-50-21-23-51(24-22-50)40-20-19-39(47-48-40)42(53)46-27-30-12-16-33(44)17-13-30/h3-10,12-14,16-20,25-26,52H,21-24,27-28H2,1-2H3,(H,46,53).
What are the key properties of 6-[4-[[2-[2-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]ethynyl]phenyl]methyl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]pyridazine-3-carboxamide?
6-[4-[[2-[2-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]ethynyl]phenyl]methyl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]pyridazine-3-carboxamide has a molecular weight of 719.82 g/mol, XLogP of 5.89, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[2-[2-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]ethynyl]phenyl]methyl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]pyridazine-3-carboxamide is sourced from PubChem (CID 170406164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).