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

C25H20Cl2N6O3 — CID 46238606

IUPAC3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]benzamide
SMILESCCn1nc(-c2cccc(-c3cccc(C(N)=O)c3)c2)cc(NC(=O)Nc2c(Cl)cncc2Cl)c1=O
InChIInChI=1S/C25H20Cl2N6O3/c1-2-33-24(35)21(30-25(36)31-22-18(26)12-29-13-19(22)27)11-20(32-33)16-7-3-5-14(9-16)15-6-4-8-17(10-15)23(28)34/h3-13H,2H2,1H3,(H2,28,34)(H2,29,30,31,36)
InChIKeyWEDIKYZYDMUUAW-UHFFFAOYSA-N
MW523.38 g/mol
LogP5.04
Rot. Bonds6

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

3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]benzamide (PubChem CID 46238606) has the molecular formula C25H20Cl2N6O3 and a molecular weight of 523.38 g/mol. Its IUPAC name is 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]benzamide.

Molecular Properties

Compound Name3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]benzamide
PubChem CID46238606
Molecular FormulaC25H20Cl2N6O3
Molecular Weight523.38 g/mol
Exact Mass522.10
IUPAC Name3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]benzamide
SMILESCCn1nc(-c2cccc(-c3cccc(C(N)=O)c3)c2)cc(NC(=O)Nc2c(Cl)cncc2Cl)c1=O
InChIInChI=1S/C25H20Cl2N6O3/c1-2-33-24(35)21(30-25(36)31-22-18(26)12-29-13-19(22)27)11-20(32-33)16-7-3-5-14(9-16)15-6-4-8-17(10-15)23(28)34/h3-13H,2H2,1H3,(H2,28,34)(H2,29,30,31,36)
InChIKeyWEDIKYZYDMUUAW-UHFFFAOYSA-N
XLogP5.04
TPSA132.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.38
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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]benzamide?
The IUPAC name of 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]benzamide (CID 46238606) is 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]benzamide.
What is the SMILES notation for 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]benzamide?
The canonical SMILES for 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]benzamide is CCn1nc(-c2cccc(-c3cccc(C(N)=O)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]benzamide?
The InChIKey is WEDIKYZYDMUUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2N6O3/c1-2-33-24(35)21(30-25(36)31-22-18(26)12-29-13-19(22)27)11-20(32-33)16-7-3-5-14(9-16)15-6-4-8-17(10-15)23(28)34/h3-13H,2H2,1H3,(H2,28,34)(H2,29,30,31,36).
What are the key properties of 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]benzamide?
3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]benzamide has a molecular weight of 523.38 g/mol, XLogP of 5.04, 6 rotatable bonds, 3 hydrogen bond donors, and 6 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]benzamide is sourced from PubChem (CID 46238606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).