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

C36H34Cl2N8O4 — CID 67549005

IUPAC3-N-cyclopropyl-5-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-1-N-(3-pyrrol-1-ylpropyl)benzene-1,3-dicarboxamide
SMILESCCn1nc(-c2cccc(-c3cc(C(=O)NCCCn4cccc4)cc(C(=O)NC4CC4)c3)c2)cc(NC(=O)Nc2c(Cl)cncc2Cl)c1=O
InChIInChI=1S/C36H34Cl2N8O4/c1-2-46-35(49)31(42-36(50)43-32-28(37)20-39-21-29(32)38)19-30(44-46)23-8-5-7-22(15-23)24-16-25(18-26(17-24)34(48)41-27-9-10-27)33(47)40-11-6-14-45-12-3-4-13-45/h3-5,7-8,12-13,15-21,27H,2,6,9-11,14H2,1H3,(H,40,47)(H,41,48)(H2,39,42,43,50)
InChIKeyYFRDASPHUMIMBW-UHFFFAOYSA-N
MW713.63 g/mol
LogP6.46
Rot. Bonds12

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

3-N-cyclopropyl-5-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-1-N-(3-pyrrol-1-ylpropyl)benzene-1,3-dicarboxamide (PubChem CID 67549005) has the molecular formula C36H34Cl2N8O4 and a molecular weight of 713.63 g/mol. Its IUPAC name is 3-N-cyclopropyl-5-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-1-N-(3-pyrrol-1-ylpropyl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-cyclopropyl-5-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-1-N-(3-pyrrol-1-ylpropyl)benzene-1,3-dicarboxamide
PubChem CID67549005
Molecular FormulaC36H34Cl2N8O4
Molecular Weight713.63 g/mol
Exact Mass712.21
IUPAC Name3-N-cyclopropyl-5-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-1-N-(3-pyrrol-1-ylpropyl)benzene-1,3-dicarboxamide
SMILESCCn1nc(-c2cccc(-c3cc(C(=O)NCCCn4cccc4)cc(C(=O)NC4CC4)c3)c2)cc(NC(=O)Nc2c(Cl)cncc2Cl)c1=O
InChIInChI=1S/C36H34Cl2N8O4/c1-2-46-35(49)31(42-36(50)43-32-28(37)20-39-21-29(32)38)19-30(44-46)23-8-5-7-22(15-23)24-16-25(18-26(17-24)34(48)41-27-9-10-27)33(47)40-11-6-14-45-12-3-4-13-45/h3-5,7-8,12-13,15-21,27H,2,6,9-11,14H2,1H3,(H,40,47)(H,41,48)(H2,39,42,43,50)
InChIKeyYFRDASPHUMIMBW-UHFFFAOYSA-N
XLogP6.46
TPSA152.04 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.63
LogP ≤ 56.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-N-cyclopropyl-5-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-1-N-(3-pyrrol-1-ylpropyl)benzene-1,3-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-N-cyclopropyl-5-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-1-N-(3-pyrrol-1-ylpropyl)benzene-1,3-dicarboxamide?
The IUPAC name of 3-N-cyclopropyl-5-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-1-N-(3-pyrrol-1-ylpropyl)benzene-1,3-dicarboxamide (CID 67549005) is 3-N-cyclopropyl-5-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-1-N-(3-pyrrol-1-ylpropyl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-cyclopropyl-5-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-1-N-(3-pyrrol-1-ylpropyl)benzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-cyclopropyl-5-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-1-N-(3-pyrrol-1-ylpropyl)benzene-1,3-dicarboxamide is CCn1nc(-c2cccc(-c3cc(C(=O)NCCCn4cccc4)cc(C(=O)NC4CC4)c3)c2)cc(NC(=O)Nc2c(Cl)cncc2Cl)c1=O.
What is the InChIKey of 3-N-cyclopropyl-5-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-1-N-(3-pyrrol-1-ylpropyl)benzene-1,3-dicarboxamide?
The InChIKey is YFRDASPHUMIMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34Cl2N8O4/c1-2-46-35(49)31(42-36(50)43-32-28(37)20-39-21-29(32)38)19-30(44-46)23-8-5-7-22(15-23)24-16-25(18-26(17-24)34(48)41-27-9-10-27)33(47)40-11-6-14-45-12-3-4-13-45/h3-5,7-8,12-13,15-21,27H,2,6,9-11,14H2,1H3,(H,40,47)(H,41,48)(H2,39,42,43,50).
What are the key properties of 3-N-cyclopropyl-5-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-1-N-(3-pyrrol-1-ylpropyl)benzene-1,3-dicarboxamide?
3-N-cyclopropyl-5-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-1-N-(3-pyrrol-1-ylpropyl)benzene-1,3-dicarboxamide has a molecular weight of 713.63 g/mol, XLogP of 6.46, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-cyclopropyl-5-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-1-N-(3-pyrrol-1-ylpropyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 67549005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).