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

C31H32Cl2N8O3 — CID 134142495

IUPAC3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-(2-piperazin-1-ylethyl)benzamide
SMILESCCn1nc(-c2cccc(-c3cccc(C(=O)NCCN4CCNCC4)c3)c2)cc(NC(=O)Nc2c(Cl)cncc2Cl)c1=O
InChIInChI=1S/C31H32Cl2N8O3/c1-2-41-30(43)27(37-31(44)38-28-24(32)18-35-19-25(28)33)17-26(39-41)22-7-3-5-20(15-22)21-6-4-8-23(16-21)29(42)36-11-14-40-12-9-34-10-13-40/h3-8,15-19,34H,2,9-14H2,1H3,(H,36,42)(H2,35,37,38,44)
InChIKeyFEAUWLMHIGKLBB-UHFFFAOYSA-N
MW635.56 g/mol
LogP4.58
Rot. Bonds9

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

3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-(2-piperazin-1-ylethyl)benzamide (PubChem CID 134142495) has the molecular formula C31H32Cl2N8O3 and a molecular weight of 635.56 g/mol. Its IUPAC name is 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-(2-piperazin-1-ylethyl)benzamide.

Molecular Properties

Compound Name3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-(2-piperazin-1-ylethyl)benzamide
PubChem CID134142495
Molecular FormulaC31H32Cl2N8O3
Molecular Weight635.56 g/mol
Exact Mass634.20
IUPAC Name3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-(2-piperazin-1-ylethyl)benzamide
SMILESCCn1nc(-c2cccc(-c3cccc(C(=O)NCCN4CCNCC4)c3)c2)cc(NC(=O)Nc2c(Cl)cncc2Cl)c1=O
InChIInChI=1S/C31H32Cl2N8O3/c1-2-41-30(43)27(37-31(44)38-28-24(32)18-35-19-25(28)33)17-26(39-41)22-7-3-5-20(15-22)21-6-4-8-23(16-21)29(42)36-11-14-40-12-9-34-10-13-40/h3-8,15-19,34H,2,9-14H2,1H3,(H,36,42)(H2,35,37,38,44)
InChIKeyFEAUWLMHIGKLBB-UHFFFAOYSA-N
XLogP4.58
TPSA133.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.56
LogP ≤ 54.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-(2-piperazin-1-ylethyl)benzamide?
The IUPAC name of 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-(2-piperazin-1-ylethyl)benzamide (CID 134142495) is 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-(2-piperazin-1-ylethyl)benzamide.
What is the SMILES notation for 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-(2-piperazin-1-ylethyl)benzamide?
The canonical SMILES for 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-(2-piperazin-1-ylethyl)benzamide is CCn1nc(-c2cccc(-c3cccc(C(=O)NCCN4CCNCC4)c3)c2)cc(NC(=O)Nc2c(Cl)cncc2Cl)c1=O.
What is the InChIKey of 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-(2-piperazin-1-ylethyl)benzamide?
The InChIKey is FEAUWLMHIGKLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32Cl2N8O3/c1-2-41-30(43)27(37-31(44)38-28-24(32)18-35-19-25(28)33)17-26(39-41)22-7-3-5-20(15-22)21-6-4-8-23(16-21)29(42)36-11-14-40-12-9-34-10-13-40/h3-8,15-19,34H,2,9-14H2,1H3,(H,36,42)(H2,35,37,38,44).
What are the key properties of 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-(2-piperazin-1-ylethyl)benzamide?
3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-(2-piperazin-1-ylethyl)benzamide has a molecular weight of 635.56 g/mol, XLogP of 4.58, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-(2-piperazin-1-ylethyl)benzamide is sourced from PubChem (CID 134142495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).