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

C31H31Cl2N7O4 — CID 46238684

IUPAC3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-(2-morpholin-4-ylethyl)benzamide
SMILESCCn1nc(-c2cccc(-c3cccc(C(=O)NCCN4CCOCC4)c3)c2)cc(NC(=O)Nc2c(Cl)cncc2Cl)c1=O
InChIInChI=1S/C31H31Cl2N7O4/c1-2-40-30(42)27(36-31(43)37-28-24(32)18-34-19-25(28)33)17-26(38-40)22-7-3-5-20(15-22)21-6-4-8-23(16-21)29(41)35-9-10-39-11-13-44-14-12-39/h3-8,15-19H,2,9-14H2,1H3,(H,35,41)(H2,34,36,37,43)
InChIKeyVXVJPLUIIRZZFA-UHFFFAOYSA-N
MW636.54 g/mol
LogP5.01
Rot. Bonds9

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

3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 46238684) has the molecular formula C31H31Cl2N7O4 and a molecular weight of 636.54 g/mol. Its IUPAC name is 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

Compound Name3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-(2-morpholin-4-ylethyl)benzamide
PubChem CID46238684
Molecular FormulaC31H31Cl2N7O4
Molecular Weight636.54 g/mol
Exact Mass635.18
IUPAC Name3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-(2-morpholin-4-ylethyl)benzamide
SMILESCCn1nc(-c2cccc(-c3cccc(C(=O)NCCN4CCOCC4)c3)c2)cc(NC(=O)Nc2c(Cl)cncc2Cl)c1=O
InChIInChI=1S/C31H31Cl2N7O4/c1-2-40-30(42)27(36-31(43)37-28-24(32)18-34-19-25(28)33)17-26(38-40)22-7-3-5-20(15-22)21-6-4-8-23(16-21)29(41)35-9-10-39-11-13-44-14-12-39/h3-8,15-19H,2,9-14H2,1H3,(H,35,41)(H2,34,36,37,43)
InChIKeyVXVJPLUIIRZZFA-UHFFFAOYSA-N
XLogP5.01
TPSA130.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.54
LogP ≤ 55.01
H-Bond Donors ≤ 53
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-morpholin-4-ylethyl)benzamide?
The IUPAC name of 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-(2-morpholin-4-ylethyl)benzamide (CID 46238684) is 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-(2-morpholin-4-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-morpholin-4-ylethyl)benzamide?
The canonical SMILES for 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-(2-morpholin-4-ylethyl)benzamide is CCn1nc(-c2cccc(-c3cccc(C(=O)NCCN4CCOCC4)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-morpholin-4-ylethyl)benzamide?
The InChIKey is VXVJPLUIIRZZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31Cl2N7O4/c1-2-40-30(42)27(36-31(43)37-28-24(32)18-34-19-25(28)33)17-26(38-40)22-7-3-5-20(15-22)21-6-4-8-23(16-21)29(41)35-9-10-39-11-13-44-14-12-39/h3-8,15-19H,2,9-14H2,1H3,(H,35,41)(H2,34,36,37,43).
What are the key properties of 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-(2-morpholin-4-ylethyl)benzamide?
3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 636.54 g/mol, XLogP of 5.01, 9 rotatable bonds, 3 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-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 46238684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).