2-[4-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]phenyl]-N-(2-piperidin-1-ylethyl)acetamide

C33H35Cl2N7O3 — CID 67549086

IUPAC2-[4-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]phenyl]-N-(2-piperidin-1-ylethyl)acetamide
SMILESCCn1nc(-c2cccc(-c3ccc(CC(=O)NCCN4CCCCC4)cc3)c2)cc(NC(=O)Nc2c(Cl)cncc2Cl)c1=O
InChIInChI=1S/C33H35Cl2N7O3/c1-2-42-32(44)29(38-33(45)39-31-26(34)20-36-21-27(31)35)19-28(40-42)25-8-6-7-24(18-25)23-11-9-22(10-12-23)17-30(43)37-13-16-41-14-4-3-5-15-41/h6-12,18-21H,2-5,13-17H2,1H3,(H,37,43)(H2,36,38,39,45)
InChIKeyXQZLVDUQQNPSEH-UHFFFAOYSA-N
MW648.60 g/mol
LogP6.09
Rot. Bonds10

About 2-[4-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]phenyl]-N-(2-piperidin-1-ylethyl)acetamide

2-[4-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]phenyl]-N-(2-piperidin-1-ylethyl)acetamide (PubChem CID 67549086) has the molecular formula C33H35Cl2N7O3 and a molecular weight of 648.60 g/mol. Its IUPAC name is 2-[4-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]phenyl]-N-(2-piperidin-1-ylethyl)acetamide.

Molecular Properties

Compound Name2-[4-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]phenyl]-N-(2-piperidin-1-ylethyl)acetamide
PubChem CID67549086
Molecular FormulaC33H35Cl2N7O3
Molecular Weight648.60 g/mol
Exact Mass647.22
IUPAC Name2-[4-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]phenyl]-N-(2-piperidin-1-ylethyl)acetamide
SMILESCCn1nc(-c2cccc(-c3ccc(CC(=O)NCCN4CCCCC4)cc3)c2)cc(NC(=O)Nc2c(Cl)cncc2Cl)c1=O
InChIInChI=1S/C33H35Cl2N7O3/c1-2-42-32(44)29(38-33(45)39-31-26(34)20-36-21-27(31)35)19-28(40-42)25-8-6-7-24(18-25)23-11-9-22(10-12-23)17-30(43)37-13-16-41-14-4-3-5-15-41/h6-12,18-21H,2-5,13-17H2,1H3,(H,37,43)(H2,36,38,39,45)
InChIKeyXQZLVDUQQNPSEH-UHFFFAOYSA-N
XLogP6.09
TPSA121.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.60
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[4-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]phenyl]-N-(2-piperidin-1-ylethyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]phenyl]-N-(2-piperidin-1-ylethyl)acetamide?
The IUPAC name of 2-[4-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]phenyl]-N-(2-piperidin-1-ylethyl)acetamide (CID 67549086) is 2-[4-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]phenyl]-N-(2-piperidin-1-ylethyl)acetamide.
What is the SMILES notation for 2-[4-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]phenyl]-N-(2-piperidin-1-ylethyl)acetamide?
The canonical SMILES for 2-[4-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]phenyl]-N-(2-piperidin-1-ylethyl)acetamide is CCn1nc(-c2cccc(-c3ccc(CC(=O)NCCN4CCCCC4)cc3)c2)cc(NC(=O)Nc2c(Cl)cncc2Cl)c1=O.
What is the InChIKey of 2-[4-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]phenyl]-N-(2-piperidin-1-ylethyl)acetamide?
The InChIKey is XQZLVDUQQNPSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35Cl2N7O3/c1-2-42-32(44)29(38-33(45)39-31-26(34)20-36-21-27(31)35)19-28(40-42)25-8-6-7-24(18-25)23-11-9-22(10-12-23)17-30(43)37-13-16-41-14-4-3-5-15-41/h6-12,18-21H,2-5,13-17H2,1H3,(H,37,43)(H2,36,38,39,45).
What are the key properties of 2-[4-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]phenyl]-N-(2-piperidin-1-ylethyl)acetamide?
2-[4-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]phenyl]-N-(2-piperidin-1-ylethyl)acetamide has a molecular weight of 648.60 g/mol, XLogP of 6.09, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]phenyl]-N-(2-piperidin-1-ylethyl)acetamide is sourced from PubChem (CID 67549086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).