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

C21H25FN6O — CID 55909998

IUPACN-[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
SMILESCC(C)Cc1cc(C(=O)Nc2ccc(F)c(-c3nnc4n3CCCCC4)c2)n[nH]1
InChIInChI=1S/C21H25FN6O/c1-13(2)10-15-12-18(25-24-15)21(29)23-14-7-8-17(22)16(11-14)20-27-26-19-6-4-3-5-9-28(19)20/h7-8,11-13H,3-6,9-10H2,1-2H3,(H,23,29)(H,24,25)
InChIKeyCQFKFLLUERJKTH-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.98
Rot. Bonds5

About 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

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 (PubChem CID 55909998) has the molecular formula C21H25FN6O and a molecular weight of 396.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID55909998
Molecular FormulaC21H25FN6O
Molecular Weight396.47 g/mol
Exact Mass396.21
IUPAC NameN-[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
SMILESCC(C)Cc1cc(C(=O)Nc2ccc(F)c(-c3nnc4n3CCCCC4)c2)n[nH]1
InChIInChI=1S/C21H25FN6O/c1-13(2)10-15-12-18(25-24-15)21(29)23-14-7-8-17(22)16(11-14)20-27-26-19-6-4-3-5-9-28(19)20/h7-8,11-13H,3-6,9-10H2,1-2H3,(H,23,29)(H,24,25)
InChIKeyCQFKFLLUERJKTH-UHFFFAOYSA-N
XLogP3.98
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
2-(2,4-dichlorophenoxy)-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 46530070
2-amino-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(4-methylphenyl)acetamide
CID 120669537
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)Cc1cc(C(=O)Nc2ccc(F)c(-c3nnc4n3CCCCC4)c2)n[nH]1.
What is the InChIKey of 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?
The InChIKey is CQFKFLLUERJKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O/c1-13(2)10-15-12-18(25-24-15)21(29)23-14-7-8-17(22)16(11-14)20-27-26-19-6-4-3-5-9-28(19)20/h7-8,11-13H,3-6,9-10H2,1-2H3,(H,23,29)(H,24,25).
What are the key properties of 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?
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 has a molecular weight of 396.47 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 55909998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).