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

C29H29Cl2N7O4 — CID 46238643

IUPAC4-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-[2-(dimethylamino)ethyl]-2-hydroxybenzamide
SMILESCCn1nc(-c2cccc(-c3ccc(C(=O)NCCN(C)C)c(O)c3)c2)cc(NC(=O)Nc2c(Cl)cncc2Cl)c1=O
InChIInChI=1S/C29H29Cl2N7O4/c1-4-38-28(41)24(34-29(42)35-26-21(30)15-32-16-22(26)31)14-23(36-38)19-7-5-6-17(12-19)18-8-9-20(25(39)13-18)27(40)33-10-11-37(2)3/h5-9,12-16,39H,4,10-11H2,1-3H3,(H,33,40)(H2,32,34,35,42)
InChIKeyKAFHKUDJUCQAAE-UHFFFAOYSA-N
MW610.50 g/mol
LogP4.94
Rot. Bonds9

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

4-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-[2-(dimethylamino)ethyl]-2-hydroxybenzamide (PubChem CID 46238643) has the molecular formula C29H29Cl2N7O4 and a molecular weight of 610.50 g/mol. Its IUPAC name is 4-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-[2-(dimethylamino)ethyl]-2-hydroxybenzamide.

Molecular Properties

Compound Name4-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-[2-(dimethylamino)ethyl]-2-hydroxybenzamide
PubChem CID46238643
Molecular FormulaC29H29Cl2N7O4
Molecular Weight610.50 g/mol
Exact Mass609.17
IUPAC Name4-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-[2-(dimethylamino)ethyl]-2-hydroxybenzamide
SMILESCCn1nc(-c2cccc(-c3ccc(C(=O)NCCN(C)C)c(O)c3)c2)cc(NC(=O)Nc2c(Cl)cncc2Cl)c1=O
InChIInChI=1S/C29H29Cl2N7O4/c1-4-38-28(41)24(34-29(42)35-26-21(30)15-32-16-22(26)31)14-23(36-38)19-7-5-6-17(12-19)18-8-9-20(25(39)13-18)27(40)33-10-11-37(2)3/h5-9,12-16,39H,4,10-11H2,1-3H3,(H,33,40)(H2,32,34,35,42)
InChIKeyKAFHKUDJUCQAAE-UHFFFAOYSA-N
XLogP4.94
TPSA141.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.50
LogP ≤ 54.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-[2-(dimethylamino)ethyl]-2-hydroxybenzamide?
The IUPAC name of 4-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-[2-(dimethylamino)ethyl]-2-hydroxybenzamide (CID 46238643) is 4-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-[2-(dimethylamino)ethyl]-2-hydroxybenzamide.
What is the SMILES notation for 4-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-[2-(dimethylamino)ethyl]-2-hydroxybenzamide?
The canonical SMILES for 4-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-[2-(dimethylamino)ethyl]-2-hydroxybenzamide is CCn1nc(-c2cccc(-c3ccc(C(=O)NCCN(C)C)c(O)c3)c2)cc(NC(=O)Nc2c(Cl)cncc2Cl)c1=O.
What is the InChIKey of 4-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-[2-(dimethylamino)ethyl]-2-hydroxybenzamide?
The InChIKey is KAFHKUDJUCQAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2N7O4/c1-4-38-28(41)24(34-29(42)35-26-21(30)15-32-16-22(26)31)14-23(36-38)19-7-5-6-17(12-19)18-8-9-20(25(39)13-18)27(40)33-10-11-37(2)3/h5-9,12-16,39H,4,10-11H2,1-3H3,(H,33,40)(H2,32,34,35,42).
What are the key properties of 4-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-[2-(dimethylamino)ethyl]-2-hydroxybenzamide?
4-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-[2-(dimethylamino)ethyl]-2-hydroxybenzamide has a molecular weight of 610.50 g/mol, XLogP of 4.94, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-[2-(dimethylamino)ethyl]-2-hydroxybenzamide is sourced from PubChem (CID 46238643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).