N-[2-(2-fluoro-6-pyrazol-1-ylbenzoyl)-2-azabicyclo[2.1.1]hexan-4-yl]-3-methylsulfanylpropanamide

C19H21FN4O2S — CID 167984861

IUPACN-[2-(2-fluoro-6-pyrazol-1-ylbenzoyl)-2-azabicyclo[2.1.1]hexan-4-yl]-3-methylsulfanylpropanamide
SMILESCSCCC(=O)NC12CC(C1)N(C(=O)c1c(F)cccc1-n1cccn1)C2
InChIInChI=1S/C19H21FN4O2S/c1-27-9-6-16(25)22-19-10-13(11-19)23(12-19)18(26)17-14(20)4-2-5-15(17)24-8-3-7-21-24/h2-5,7-8,13H,6,9-12H2,1H3,(H,22,25)
InChIKeyMNHPFVXGSVYHIA-UHFFFAOYSA-N
MW388.47 g/mol
LogP2.24
Rot. Bonds6

About N-[2-(2-fluoro-6-pyrazol-1-ylbenzoyl)-2-azabicyclo[2.1.1]hexan-4-yl]-3-methylsulfanylpropanamide

N-[2-(2-fluoro-6-pyrazol-1-ylbenzoyl)-2-azabicyclo[2.1.1]hexan-4-yl]-3-methylsulfanylpropanamide (PubChem CID 167984861) has the molecular formula C19H21FN4O2S and a molecular weight of 388.47 g/mol. Its IUPAC name is N-[2-(2-fluoro-6-pyrazol-1-ylbenzoyl)-2-azabicyclo[2.1.1]hexan-4-yl]-3-methylsulfanylpropanamide.

Molecular Properties

Compound NameN-[2-(2-fluoro-6-pyrazol-1-ylbenzoyl)-2-azabicyclo[2.1.1]hexan-4-yl]-3-methylsulfanylpropanamide
PubChem CID167984861
Molecular FormulaC19H21FN4O2S
Molecular Weight388.47 g/mol
Exact Mass388.14
IUPAC NameN-[2-(2-fluoro-6-pyrazol-1-ylbenzoyl)-2-azabicyclo[2.1.1]hexan-4-yl]-3-methylsulfanylpropanamide
SMILESCSCCC(=O)NC12CC(C1)N(C(=O)c1c(F)cccc1-n1cccn1)C2
InChIInChI=1S/C19H21FN4O2S/c1-27-9-6-16(25)22-19-10-13(11-19)23(12-19)18(26)17-14(20)4-2-5-15(17)24-8-3-7-21-24/h2-5,7-8,13H,6,9-12H2,1H3,(H,22,25)
InChIKeyMNHPFVXGSVYHIA-UHFFFAOYSA-N
XLogP2.24
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2-fluoro-6-pyrazol-1-ylphenyl)-[3-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 167802031
2-fluoro-N'-hydroxy-6-pyrazol-1-ylbenzenecarboximidamide
CID 79519881
N-[(2-fluoro-6-pyrazol-1-ylphenyl)methyl]-3-hydroxy-2-methylbenzamide
CID 167844314
2-methyl-6-pyrazol-1-ylbenzoic acid
CID 84670599
2-fluoro-6-pyrazol-1-ylaniline
CID 50989643
N-[4-(2-fluorophenyl)-1-[(2-pyrazol-1-ylphenyl)methyl]piperidin-4-yl]acetamide
CID 16673738
N,2-dimethyl-3-pyrazol-1-ylbenzamide
CID 174583524
2-ethoxy-6-pyrazol-1-ylbenzoic acid
CID 150534802
2-(5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)-N-(2-fluoro-6-pyrazol-1-ylphenyl)acetamide
CID 102556585
2-(3-cyclopropylpyrazol-1-yl)-6-fluorobenzoic acid
CID 79511541
N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-pyrazol-1-ylbenzamide
CID 87004293
(2,6-difluorophenyl)-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]methanone
CID 121163019

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-fluoro-6-pyrazol-1-ylbenzoyl)-2-azabicyclo[2.1.1]hexan-4-yl]-3-methylsulfanylpropanamide?
The IUPAC name of N-[2-(2-fluoro-6-pyrazol-1-ylbenzoyl)-2-azabicyclo[2.1.1]hexan-4-yl]-3-methylsulfanylpropanamide (CID 167984861) is N-[2-(2-fluoro-6-pyrazol-1-ylbenzoyl)-2-azabicyclo[2.1.1]hexan-4-yl]-3-methylsulfanylpropanamide.
What is the SMILES notation for N-[2-(2-fluoro-6-pyrazol-1-ylbenzoyl)-2-azabicyclo[2.1.1]hexan-4-yl]-3-methylsulfanylpropanamide?
The canonical SMILES for N-[2-(2-fluoro-6-pyrazol-1-ylbenzoyl)-2-azabicyclo[2.1.1]hexan-4-yl]-3-methylsulfanylpropanamide is CSCCC(=O)NC12CC(C1)N(C(=O)c1c(F)cccc1-n1cccn1)C2.
What is the InChIKey of N-[2-(2-fluoro-6-pyrazol-1-ylbenzoyl)-2-azabicyclo[2.1.1]hexan-4-yl]-3-methylsulfanylpropanamide?
The InChIKey is MNHPFVXGSVYHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O2S/c1-27-9-6-16(25)22-19-10-13(11-19)23(12-19)18(26)17-14(20)4-2-5-15(17)24-8-3-7-21-24/h2-5,7-8,13H,6,9-12H2,1H3,(H,22,25).
What are the key properties of N-[2-(2-fluoro-6-pyrazol-1-ylbenzoyl)-2-azabicyclo[2.1.1]hexan-4-yl]-3-methylsulfanylpropanamide?
N-[2-(2-fluoro-6-pyrazol-1-ylbenzoyl)-2-azabicyclo[2.1.1]hexan-4-yl]-3-methylsulfanylpropanamide has a molecular weight of 388.47 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-fluoro-6-pyrazol-1-ylbenzoyl)-2-azabicyclo[2.1.1]hexan-4-yl]-3-methylsulfanylpropanamide is sourced from PubChem (CID 167984861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).