(2S)-2-amino-N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-4-methylsulfanylbutanamide

C16H21FN4OS — CID 119293767

IUPAC(2S)-2-amino-N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)Nc1ccc(-n2nc(C)cc2C)c(F)c1
InChIInChI=1S/C16H21FN4OS/c1-10-8-11(2)21(20-10)15-5-4-12(9-13(15)17)19-16(22)14(18)6-7-23-3/h4-5,8-9,14H,6-7,18H2,1-3H3,(H,19,22)/t14-/m0/s1
InChIKeyOGPNMWHCIBRIMD-AWEZNQCLSA-N
MW336.44 g/mol
LogP2.65
Rot. Bonds6

About (2S)-2-amino-N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-4-methylsulfanylbutanamide

(2S)-2-amino-N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-4-methylsulfanylbutanamide (PubChem CID 119293767) has the molecular formula C16H21FN4OS and a molecular weight of 336.44 g/mol. Its IUPAC name is (2S)-2-amino-N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-4-methylsulfanylbutanamide
PubChem CID119293767
Molecular FormulaC16H21FN4OS
Molecular Weight336.44 g/mol
Exact Mass336.14
IUPAC Name(2S)-2-amino-N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)Nc1ccc(-n2nc(C)cc2C)c(F)c1
InChIInChI=1S/C16H21FN4OS/c1-10-8-11(2)21(20-10)15-5-4-12(9-13(15)17)19-16(22)14(18)6-7-23-3/h4-5,8-9,14H,6-7,18H2,1-3H3,(H,19,22)/t14-/m0/s1
InChIKeyOGPNMWHCIBRIMD-AWEZNQCLSA-N
XLogP2.65
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-4-methylpentanamide
CID 119731557
(2S)-2-amino-N-(4-fluoro-3-methylphenyl)-4-methylsulfanylbutanamide
CID 55119461
N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-2-hydroxy-2-phenylacetamide
CID 111536844
(2S)-2-amino-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide;hydrochloride
CID 119263179
(2S)-2-amino-N-(3,5-difluoro-4-iodophenyl)-4-methylsulfanylbutanamide;hydrochloride
CID 119312520
(2S)-2-amino-4-methylsulfanyl-N-[4-methyl-3-(tetrazol-1-yl)phenyl]butanamide
CID 61154272
N-[1-[4-(3,5-dimethylpyrazol-1-yl)-3-fluoroanilino]-1-oxopropan-2-yl]furan-3-carboxamide
CID 55949531
(2S)-2-amino-4-methylsulfanyl-N-pyridin-4-ylbutanamide
CID 61148006
(2S)-2-amino-N-(2-fluoro-4-methylphenyl)-4-methylsulfanylbutanamide
CID 61148606
N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-2-(2-methoxyethylamino)acetamide
CID 119731551
2-amino-N-[3-(3,5-dimethylpyrazol-1-yl)phenyl]pentanamide
CID 119294783
N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-2-(2-methoxyethylamino)acetamide;hydrochloride
CID 119731550

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-4-methylsulfanylbutanamide (CID 119293767) is (2S)-2-amino-N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-4-methylsulfanylbutanamide is CSCC[C@H](N)C(=O)Nc1ccc(-n2nc(C)cc2C)c(F)c1.
What is the InChIKey of (2S)-2-amino-N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-4-methylsulfanylbutanamide?
The InChIKey is OGPNMWHCIBRIMD-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21FN4OS/c1-10-8-11(2)21(20-10)15-5-4-12(9-13(15)17)19-16(22)14(18)6-7-23-3/h4-5,8-9,14H,6-7,18H2,1-3H3,(H,19,22)/t14-/m0/s1.
What are the key properties of (2S)-2-amino-N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-4-methylsulfanylbutanamide?
(2S)-2-amino-N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-4-methylsulfanylbutanamide has a molecular weight of 336.44 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 119293767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).