1-butyl-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-6-oxopyridazine-3-carboxamide

C22H25FN6O2 — CID 37180456

IUPAC1-butyl-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-6-oxopyridazine-3-carboxamide
SMILESCCCCn1nc(C(=O)Nc2ccc(F)c(-c3nnc4n3CCCCC4)c2)ccc1=O
InChIInChI=1S/C22H25FN6O2/c1-2-3-13-29-20(30)11-10-18(27-29)22(31)24-15-8-9-17(23)16(14-15)21-26-25-19-7-5-4-6-12-28(19)21/h8-11,14H,2-7,12-13H2,1H3,(H,24,31)
InChIKeyMAJKFIUATNBBLC-UHFFFAOYSA-N
MW424.48 g/mol
LogP3.42
Rot. Bonds6

About 1-butyl-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-6-oxopyridazine-3-carboxamide

1-butyl-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-6-oxopyridazine-3-carboxamide (PubChem CID 37180456) has the molecular formula C22H25FN6O2 and a molecular weight of 424.48 g/mol. Its IUPAC name is 1-butyl-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound Name1-butyl-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-6-oxopyridazine-3-carboxamide
PubChem CID37180456
Molecular FormulaC22H25FN6O2
Molecular Weight424.48 g/mol
Exact Mass424.20
IUPAC Name1-butyl-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-6-oxopyridazine-3-carboxamide
SMILESCCCCn1nc(C(=O)Nc2ccc(F)c(-c3nnc4n3CCCCC4)c2)ccc1=O
InChIInChI=1S/C22H25FN6O2/c1-2-3-13-29-20(30)11-10-18(27-29)22(31)24-15-8-9-17(23)16(14-15)21-26-25-19-7-5-4-6-12-28(19)21/h8-11,14H,2-7,12-13H2,1H3,(H,24,31)
InChIKeyMAJKFIUATNBBLC-UHFFFAOYSA-N
XLogP3.42
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-butyl-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-6-oxopyridazine-3-carboxamide with MolForge

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Related Compounds

1-butyl-N-(3,4-difluorophenyl)-6-oxopyridazine-3-carboxamide
CID 42161973
5-chloro-2-fluoro-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 37179197
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,5-dimethylthiophene-3-carboxamide
CID 37179703
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5-(2-methylpropyl)-1H-pyrazole-3-carboxamide
CID 55909998
5-bromo-2-fluoro-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 46529904
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,4,5-trimethoxybenzamide
CID 36819911
3-(diethylsulfamoyl)-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 30603450
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]bicyclo[1.1.0]butane-1-carboxamide
CID 167895388
5-amino-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methylbenzamide;dihydrochloride
CID 120641130
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-(phenylcarbamoylamino)benzamide
CID 37179003
5-fluoro-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methoxybenzamide
CID 37177715
3-amino-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide;dihydrochloride
CID 119841901

Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-6-oxopyridazine-3-carboxamide?
The IUPAC name of 1-butyl-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-6-oxopyridazine-3-carboxamide (CID 37180456) is 1-butyl-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for 1-butyl-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-6-oxopyridazine-3-carboxamide?
The canonical SMILES for 1-butyl-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-6-oxopyridazine-3-carboxamide is CCCCn1nc(C(=O)Nc2ccc(F)c(-c3nnc4n3CCCCC4)c2)ccc1=O.
What is the InChIKey of 1-butyl-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-6-oxopyridazine-3-carboxamide?
The InChIKey is MAJKFIUATNBBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O2/c1-2-3-13-29-20(30)11-10-18(27-29)22(31)24-15-8-9-17(23)16(14-15)21-26-25-19-7-5-4-6-12-28(19)21/h8-11,14H,2-7,12-13H2,1H3,(H,24,31).
What are the key properties of 1-butyl-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-6-oxopyridazine-3-carboxamide?
1-butyl-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-6-oxopyridazine-3-carboxamide has a molecular weight of 424.48 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 37180456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).