N-[3-[2-chloro-3-(5-formyl-6-methoxypyrazin-2-yl)phenyl]-2-methylphenyl]-2-methyl-3-oxopyridazine-4-carboxamide

C25H20ClN5O4 — CID 168812494

IUPACN-[3-[2-chloro-3-(5-formyl-6-methoxypyrazin-2-yl)phenyl]-2-methylphenyl]-2-methyl-3-oxopyridazine-4-carboxamide
SMILESCOc1nc(-c2cccc(-c3cccc(NC(=O)c4ccnn(C)c4=O)c3C)c2Cl)cnc1C=O
InChIInChI=1S/C25H20ClN5O4/c1-14-15(6-5-9-19(14)29-23(33)18-10-11-28-31(2)25(18)34)16-7-4-8-17(22(16)26)20-12-27-21(13-32)24(30-20)35-3/h4-13H,1-3H3,(H,29,33)
InChIKeyKOTDGYCESXMXAR-UHFFFAOYSA-N
MW489.92 g/mol
LogP3.94
Rot. Bonds6

About N-[3-[2-chloro-3-(5-formyl-6-methoxypyrazin-2-yl)phenyl]-2-methylphenyl]-2-methyl-3-oxopyridazine-4-carboxamide

N-[3-[2-chloro-3-(5-formyl-6-methoxypyrazin-2-yl)phenyl]-2-methylphenyl]-2-methyl-3-oxopyridazine-4-carboxamide (PubChem CID 168812494) has the molecular formula C25H20ClN5O4 and a molecular weight of 489.92 g/mol. Its IUPAC name is N-[3-[2-chloro-3-(5-formyl-6-methoxypyrazin-2-yl)phenyl]-2-methylphenyl]-2-methyl-3-oxopyridazine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[2-chloro-3-(5-formyl-6-methoxypyrazin-2-yl)phenyl]-2-methylphenyl]-2-methyl-3-oxopyridazine-4-carboxamide
PubChem CID168812494
Molecular FormulaC25H20ClN5O4
Molecular Weight489.92 g/mol
Exact Mass489.12
IUPAC NameN-[3-[2-chloro-3-(5-formyl-6-methoxypyrazin-2-yl)phenyl]-2-methylphenyl]-2-methyl-3-oxopyridazine-4-carboxamide
SMILESCOc1nc(-c2cccc(-c3cccc(NC(=O)c4ccnn(C)c4=O)c3C)c2Cl)cnc1C=O
InChIInChI=1S/C25H20ClN5O4/c1-14-15(6-5-9-19(14)29-23(33)18-10-11-28-31(2)25(18)34)16-7-4-8-17(22(16)26)20-12-27-21(13-32)24(30-20)35-3/h4-13H,1-3H3,(H,29,33)
InChIKeyKOTDGYCESXMXAR-UHFFFAOYSA-N
XLogP3.94
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.92
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[[6-[2-chloro-3-[2-methyl-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-2-methoxy-4-methyl-3-pyridinyl]methyl]azetidine-3-carboxylic acid
CID 168812524
N-[3-[2-chloro-3-[6-methoxy-4-methyl-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-2-methyl-3-oxopyridazine-4-carboxamide
CID 168812498
N-[3-[2-chloro-3-[1-methoxy-7-[3-(methylsulfonylcarbamoyl)azetidin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylphenyl]-2-methyl-3-oxopyridazine-4-carboxamide
CID 167338089
ethyl 3-[[6-[2-chloro-3-[2-chloro-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]propanoate
CID 168812527
2-[1-[[6-[2-chloro-3-[2-chloro-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]acetic acid
CID 168812453
N-[3-[3-[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-2-methyl-3-oxopyridazine-4-carboxamide
CID 168812476
ethyl 1-[[6-[2-chloro-3-[2-chloro-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-3-methylazetidine-3-carboxylate
CID 168812449
N-[2-chloro-3-[2-chloro-3-[4-methoxy-3-[(5-oxopyrrolidin-2-yl)methylamino]-2,3-dihydrofuro[3,2-c]pyridin-6-yl]phenyl]phenyl]-2-methyl-3-oxopyridazine-4-carboxamide
CID 167338378
N-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]phenyl]-6-methoxy-2-methyl-3-oxopyridazine-4-carboxamide
CID 168812575
N-[3-[3-[5-[[[(3S,4R)-3-hydroxyoxan-4-yl]amino]methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-2-methyl-3-oxopyridazine-4-carboxamide
CID 168812490
N-[2-chloro-3-[2-chloro-3-[1-methoxy-7-[(5-oxopyrrolidin-2-yl)methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-2-methyl-3-oxopyridazine-4-carboxamide
CID 167338430
ethyl 1-[(7R)-3-[2-chloro-4-fluoro-3-[2-methyl-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate
CID 167337969

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-chloro-3-(5-formyl-6-methoxypyrazin-2-yl)phenyl]-2-methylphenyl]-2-methyl-3-oxopyridazine-4-carboxamide?
The IUPAC name of N-[3-[2-chloro-3-(5-formyl-6-methoxypyrazin-2-yl)phenyl]-2-methylphenyl]-2-methyl-3-oxopyridazine-4-carboxamide (CID 168812494) is N-[3-[2-chloro-3-(5-formyl-6-methoxypyrazin-2-yl)phenyl]-2-methylphenyl]-2-methyl-3-oxopyridazine-4-carboxamide.
What is the SMILES notation for N-[3-[2-chloro-3-(5-formyl-6-methoxypyrazin-2-yl)phenyl]-2-methylphenyl]-2-methyl-3-oxopyridazine-4-carboxamide?
The canonical SMILES for N-[3-[2-chloro-3-(5-formyl-6-methoxypyrazin-2-yl)phenyl]-2-methylphenyl]-2-methyl-3-oxopyridazine-4-carboxamide is COc1nc(-c2cccc(-c3cccc(NC(=O)c4ccnn(C)c4=O)c3C)c2Cl)cnc1C=O.
What is the InChIKey of N-[3-[2-chloro-3-(5-formyl-6-methoxypyrazin-2-yl)phenyl]-2-methylphenyl]-2-methyl-3-oxopyridazine-4-carboxamide?
The InChIKey is KOTDGYCESXMXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN5O4/c1-14-15(6-5-9-19(14)29-23(33)18-10-11-28-31(2)25(18)34)16-7-4-8-17(22(16)26)20-12-27-21(13-32)24(30-20)35-3/h4-13H,1-3H3,(H,29,33).
What are the key properties of N-[3-[2-chloro-3-(5-formyl-6-methoxypyrazin-2-yl)phenyl]-2-methylphenyl]-2-methyl-3-oxopyridazine-4-carboxamide?
N-[3-[2-chloro-3-(5-formyl-6-methoxypyrazin-2-yl)phenyl]-2-methylphenyl]-2-methyl-3-oxopyridazine-4-carboxamide has a molecular weight of 489.92 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-chloro-3-(5-formyl-6-methoxypyrazin-2-yl)phenyl]-2-methylphenyl]-2-methyl-3-oxopyridazine-4-carboxamide is sourced from PubChem (CID 168812494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).