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

C28H24Cl2N6O3 — CID 46238636

IUPACN-cyclopropyl-3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]benzamide
SMILESCCn1nc(-c2cccc(-c3cccc(C(=O)NC4CC4)c3)c2)cc(NC(=O)Nc2c(Cl)cncc2Cl)c1=O
InChIInChI=1S/C28H24Cl2N6O3/c1-2-36-27(38)24(33-28(39)34-25-21(29)14-31-15-22(25)30)13-23(35-36)18-7-3-5-16(11-18)17-6-4-8-19(12-17)26(37)32-20-9-10-20/h3-8,11-15,20H,2,9-10H2,1H3,(H,32,37)(H2,31,33,34,39)
InChIKeyZQYBFFCZOSRYAE-UHFFFAOYSA-N
MW563.45 g/mol
LogP5.84
Rot. Bonds7

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

N-cyclopropyl-3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]benzamide (PubChem CID 46238636) has the molecular formula C28H24Cl2N6O3 and a molecular weight of 563.45 g/mol. Its IUPAC name is N-cyclopropyl-3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]benzamide
PubChem CID46238636
Molecular FormulaC28H24Cl2N6O3
Molecular Weight563.45 g/mol
Exact Mass562.13
IUPAC NameN-cyclopropyl-3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]benzamide
SMILESCCn1nc(-c2cccc(-c3cccc(C(=O)NC4CC4)c3)c2)cc(NC(=O)Nc2c(Cl)cncc2Cl)c1=O
InChIInChI=1S/C28H24Cl2N6O3/c1-2-36-27(38)24(33-28(39)34-25-21(29)14-31-15-22(25)30)13-23(35-36)18-7-3-5-16(11-18)17-6-4-8-19(12-17)26(37)32-20-9-10-20/h3-8,11-15,20H,2,9-10H2,1H3,(H,32,37)(H2,31,33,34,39)
InChIKeyZQYBFFCZOSRYAE-UHFFFAOYSA-N
XLogP5.84
TPSA118.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.45
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]benzamide?
The IUPAC name of N-cyclopropyl-3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]benzamide (CID 46238636) is N-cyclopropyl-3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]benzamide.
What is the SMILES notation for N-cyclopropyl-3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]benzamide?
The canonical SMILES for N-cyclopropyl-3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]benzamide is CCn1nc(-c2cccc(-c3cccc(C(=O)NC4CC4)c3)c2)cc(NC(=O)Nc2c(Cl)cncc2Cl)c1=O.
What is the InChIKey of N-cyclopropyl-3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]benzamide?
The InChIKey is ZQYBFFCZOSRYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2N6O3/c1-2-36-27(38)24(33-28(39)34-25-21(29)14-31-15-22(25)30)13-23(35-36)18-7-3-5-16(11-18)17-6-4-8-19(12-17)26(37)32-20-9-10-20/h3-8,11-15,20H,2,9-10H2,1H3,(H,32,37)(H2,31,33,34,39).
What are the key properties of N-cyclopropyl-3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]benzamide?
N-cyclopropyl-3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]benzamide has a molecular weight of 563.45 g/mol, XLogP of 5.84, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]benzamide is sourced from PubChem (CID 46238636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).