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

C32H31Cl2N5O5 — CID 168812449

IUPACethyl 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
SMILESCCOC(=O)C1(C)CN(Cc2ccc(-c3cccc(-c4cccc(NC(=O)c5ccnn(C)c5=O)c4Cl)c3Cl)nc2OC)C1
InChIInChI=1S/C32H31Cl2N5O5/c1-5-44-31(42)32(2)17-39(18-32)16-19-12-13-24(37-29(19)43-4)22-10-6-8-20(26(22)33)21-9-7-11-25(27(21)34)36-28(40)23-14-15-35-38(3)30(23)41/h6-15H,5,16-18H2,1-4H3,(H,36,40)
InChIKeyRZSJWEOTXBSTQQ-UHFFFAOYSA-N
MW636.54 g/mol
LogP5.46
Rot. Bonds9

About 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

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 (PubChem CID 168812449) has the molecular formula C32H31Cl2N5O5 and a molecular weight of 636.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID168812449
Molecular FormulaC32H31Cl2N5O5
Molecular Weight636.54 g/mol
Exact Mass635.17
IUPAC Nameethyl 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
SMILESCCOC(=O)C1(C)CN(Cc2ccc(-c3cccc(-c4cccc(NC(=O)c5ccnn(C)c5=O)c4Cl)c3Cl)nc2OC)C1
InChIInChI=1S/C32H31Cl2N5O5/c1-5-44-31(42)32(2)17-39(18-32)16-19-12-13-24(37-29(19)43-4)22-10-6-8-20(26(22)33)21-9-7-11-25(27(21)34)36-28(40)23-14-15-35-38(3)30(23)41/h6-15H,5,16-18H2,1-4H3,(H,36,40)
InChIKeyRZSJWEOTXBSTQQ-UHFFFAOYSA-N
XLogP5.46
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.54
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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-[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
ethyl 1-[[6-[2-chloro-3-[2-chloro-3-[(3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylate
CID 177214420
N-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide
CID 156575531
N-[3-[2-chloro-3-(5-formyl-6-methoxypyrazin-2-yl)phenyl]-2-methylphenyl]-2-methyl-3-oxopyridazine-4-carboxamide
CID 168812494
N-[2-chloro-3-[2-chloro-3-[5-[[[(3R,4S)-4-hydroxyoxolan-3-yl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-1-methyl-6-oxo-1,2,4-triazine-5-carboxamide
CID 168812479
ethyl 1-[[6-[2-chloro-3-[2-methyl-3-[(3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylate
CID 177214302
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1(C)CN(Cc2ccc(-c3cccc(-c4cccc(NC(=O)c5ccnn(C)c5=O)c4Cl)c3Cl)nc2OC)C1.
What is the InChIKey of 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?
The InChIKey is RZSJWEOTXBSTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31Cl2N5O5/c1-5-44-31(42)32(2)17-39(18-32)16-19-12-13-24(37-29(19)43-4)22-10-6-8-20(26(22)33)21-9-7-11-25(27(21)34)36-28(40)23-14-15-35-38(3)30(23)41/h6-15H,5,16-18H2,1-4H3,(H,36,40).
What are the key properties of 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?
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 has a molecular weight of 636.54 g/mol, XLogP of 5.46, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168812449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).