4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-fluorobenzonitrile

C18H17F4N5O — CID 138745385

IUPAC4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2cc(C(=O)N3CCC[C@@H](N)C3)n(CC(F)(F)F)n2)cc1F
InChIInChI=1S/C18H17F4N5O/c19-14-6-11(3-4-12(14)8-23)15-7-16(27(25-15)10-18(20,21)22)17(28)26-5-1-2-13(24)9-26/h3-4,6-7,13H,1-2,5,9-10,24H2/t13-/m1/s1
InChIKeyBRILORJDXPLJAT-CYBMUJFWSA-N
MW395.36 g/mol
LogP2.69
Rot. Bonds3

About 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-fluorobenzonitrile

4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-fluorobenzonitrile (PubChem CID 138745385) has the molecular formula C18H17F4N5O and a molecular weight of 395.36 g/mol. Its IUPAC name is 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-fluorobenzonitrile
PubChem CID138745385
Molecular FormulaC18H17F4N5O
Molecular Weight395.36 g/mol
Exact Mass395.14
IUPAC Name4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2cc(C(=O)N3CCC[C@@H](N)C3)n(CC(F)(F)F)n2)cc1F
InChIInChI=1S/C18H17F4N5O/c19-14-6-11(3-4-12(14)8-23)15-7-16(27(25-15)10-18(20,21)22)17(28)26-5-1-2-13(24)9-26/h3-4,6-7,13H,1-2,5,9-10,24H2/t13-/m1/s1
InChIKeyBRILORJDXPLJAT-CYBMUJFWSA-N
XLogP2.69
TPSA87.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.36
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2-hydroxyethyl)-2-(4-methylphenyl)pyrrol-3-yl]-2-fluorobenzonitrile
CID 135326461
4-[5-(3-aminopiperidine-1-carbonyl)-2-(2-amino-4-pyridinyl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174165826
4-[5-(3-aminopiperidine-1-carbonyl)-2-[1-(2-hydroxy-2-methylpropyl)pyrazolo[3,4-b]pyridin-5-yl]thiophen-3-yl]-2-fluorobenzonitrile
CID 174165869
4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-imidazo[1,2-b]pyridazin-6-ylthiophen-3-yl]-2-fluorobenzonitrile
CID 174166021
2-[5-[(3R)-3-aminopiperidine-1-carbonyl]-3-(4-cyano-3-fluorophenyl)-2-(4-methoxyphenyl)pyrrol-1-yl]acetamide
CID 118642931
4-[5-(3-aminopiperidine-1-carbonyl)-1-(2-hydroxyethyl)-2-(4-methoxyphenyl)pyrrol-3-yl]-2-fluorobenzonitrile
CID 135326424
4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-pyrazolo[1,5-a]pyridin-5-ylthiophen-3-yl]-2-fluorobenzonitrile
CID 171990542
4-[3-(3-aminopiperidine-1-carbonyl)-1-(4-cyclopropyl-2-fluorophenyl)pyrazol-5-yl]-2-fluorobenzonitrile
CID 155483792
4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2-methoxyethyl)-2-(2-methylindazol-5-yl)pyrrol-3-yl]-2-fluorobenzonitrile
CID 118626726
4-[5-(3-aminopiperidine-1-carbonyl)-2-(2-methylindazol-5-yl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174165832
4-[5-(3-aminopiperidine-1-carbonyl)-2-(4-methylsulfonylphenyl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174165844
4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile
CID 171990554

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-fluorobenzonitrile (CID 138745385) is 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-fluorobenzonitrile is N#Cc1ccc(-c2cc(C(=O)N3CCC[C@@H](N)C3)n(CC(F)(F)F)n2)cc1F.
What is the InChIKey of 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-fluorobenzonitrile?
The InChIKey is BRILORJDXPLJAT-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H17F4N5O/c19-14-6-11(3-4-12(14)8-23)15-7-16(27(25-15)10-18(20,21)22)17(28)26-5-1-2-13(24)9-26/h3-4,6-7,13H,1-2,5,9-10,24H2/t13-/m1/s1.
What are the key properties of 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-fluorobenzonitrile?
4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-fluorobenzonitrile has a molecular weight of 395.36 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 138745385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).