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5-methyl-4-(4-phenoxyanilino)-6-(4-phenyl-1,4-diazepane-1-carbonyl)pyrrolo[1,2-b]pyridazine-3-carbonitrile

C33H30N6O2 — CID 143026399

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-methyl-4-(4-phenoxyanilino)-6-(4-phenyl-1,4-diazepane-1-carbonyl)pyrrolo[1,2-b]pyridazine-3-carbonitrile
SMILESCc1c(C(=O)N2CCCN(c3ccccc3)CC2)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12
InChIInChI=1S/C33H30N6O2/c1-24-30(33(40)38-18-8-17-37(19-20-38)27-9-4-2-5-10-27)23-39-32(24)31(25(21-34)22-35-39)36-26-13-15-29(16-14-26)41-28-11-6-3-7-12-28/h2-7,9-16,22-23,36H,8,17-20H2,1H3
InChIKeyBCXRVWMRBJYZIB-UHFFFAOYSA-N
MW542.64 g/mol
LogP6.40
Rot. Bonds6

About 5-methyl-4-(4-phenoxyanilino)-6-(4-phenyl-1,4-diazepane-1-carbonyl)pyrrolo[1,2-b]pyridazine-3-carbonitrile

5-methyl-4-(4-phenoxyanilino)-6-(4-phenyl-1,4-diazepane-1-carbonyl)pyrrolo[1,2-b]pyridazine-3-carbonitrile (PubChem CID 143026399) has the molecular formula C33H30N6O2 and a molecular weight of 542.64 g/mol. Its IUPAC name is 5-methyl-4-(4-phenoxyanilino)-6-(4-phenyl-1,4-diazepane-1-carbonyl)pyrrolo[1,2-b]pyridazine-3-carbonitrile.

Molecular Properties

Compound Name5-methyl-4-(4-phenoxyanilino)-6-(4-phenyl-1,4-diazepane-1-carbonyl)pyrrolo[1,2-b]pyridazine-3-carbonitrile
PubChem CID143026399
Molecular FormulaC33H30N6O2
Molecular Weight542.64 g/mol
Exact Mass542.24
IUPAC Name5-methyl-4-(4-phenoxyanilino)-6-(4-phenyl-1,4-diazepane-1-carbonyl)pyrrolo[1,2-b]pyridazine-3-carbonitrile
SMILESCc1c(C(=O)N2CCCN(c3ccccc3)CC2)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12
InChIInChI=1S/C33H30N6O2/c1-24-30(33(40)38-18-8-17-37(19-20-38)27-9-4-2-5-10-27)23-39-32(24)31(25(21-34)22-35-39)36-26-13-15-29(16-14-26)41-28-11-6-3-7-12-28/h2-7,9-16,22-23,36H,8,17-20H2,1H3
InChIKeyBCXRVWMRBJYZIB-UHFFFAOYSA-N
XLogP6.40
TPSA85.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.64
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(4-phenoxyanilino)-6-(4-phenyl-1,4-diazepane-1-carbonyl)pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The IUPAC name of 5-methyl-4-(4-phenoxyanilino)-6-(4-phenyl-1,4-diazepane-1-carbonyl)pyrrolo[1,2-b]pyridazine-3-carbonitrile (CID 143026399) is 5-methyl-4-(4-phenoxyanilino)-6-(4-phenyl-1,4-diazepane-1-carbonyl)pyrrolo[1,2-b]pyridazine-3-carbonitrile.
What is the SMILES notation for 5-methyl-4-(4-phenoxyanilino)-6-(4-phenyl-1,4-diazepane-1-carbonyl)pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The canonical SMILES for 5-methyl-4-(4-phenoxyanilino)-6-(4-phenyl-1,4-diazepane-1-carbonyl)pyrrolo[1,2-b]pyridazine-3-carbonitrile is Cc1c(C(=O)N2CCCN(c3ccccc3)CC2)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12.
What is the InChIKey of 5-methyl-4-(4-phenoxyanilino)-6-(4-phenyl-1,4-diazepane-1-carbonyl)pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The InChIKey is BCXRVWMRBJYZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N6O2/c1-24-30(33(40)38-18-8-17-37(19-20-38)27-9-4-2-5-10-27)23-39-32(24)31(25(21-34)22-35-39)36-26-13-15-29(16-14-26)41-28-11-6-3-7-12-28/h2-7,9-16,22-23,36H,8,17-20H2,1H3.
What are the key properties of 5-methyl-4-(4-phenoxyanilino)-6-(4-phenyl-1,4-diazepane-1-carbonyl)pyrrolo[1,2-b]pyridazine-3-carbonitrile?
5-methyl-4-(4-phenoxyanilino)-6-(4-phenyl-1,4-diazepane-1-carbonyl)pyrrolo[1,2-b]pyridazine-3-carbonitrile has a molecular weight of 542.64 g/mol, XLogP of 6.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(4-phenoxyanilino)-6-(4-phenyl-1,4-diazepane-1-carbonyl)pyrrolo[1,2-b]pyridazine-3-carbonitrile is sourced from PubChem (CID 143026399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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