(2S)-2-amino-N-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-4-methylpentanamide

C19H25F3N4O — CID 119752936

IUPAC(2S)-2-amino-N-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-4-methylpentanamide
SMILESCc1cc(C)n(-c2ccc(CNC(=O)[C@@H](N)CC(C)C)c(C(F)(F)F)c2)n1
InChIInChI=1S/C19H25F3N4O/c1-11(2)7-17(23)18(27)24-10-14-5-6-15(9-16(14)19(20,21)22)26-13(4)8-12(3)25-26/h5-6,8-9,11,17H,7,10,23H2,1-4H3,(H,24,27)/t17-/m0/s1
InChIKeyPYEQLPGCAKEZSN-KRWDZBQOSA-N
MW382.43 g/mol
LogP3.50
Rot. Bonds6

About (2S)-2-amino-N-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-4-methylpentanamide

(2S)-2-amino-N-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-4-methylpentanamide (PubChem CID 119752936) has the molecular formula C19H25F3N4O and a molecular weight of 382.43 g/mol. Its IUPAC name is (2S)-2-amino-N-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-4-methylpentanamide
PubChem CID119752936
Molecular FormulaC19H25F3N4O
Molecular Weight382.43 g/mol
Exact Mass382.20
IUPAC Name(2S)-2-amino-N-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-4-methylpentanamide
SMILESCc1cc(C)n(-c2ccc(CNC(=O)[C@@H](N)CC(C)C)c(C(F)(F)F)c2)n1
InChIInChI=1S/C19H25F3N4O/c1-11(2)7-17(23)18(27)24-10-14-5-6-15(9-16(14)19(20,21)22)26-13(4)8-12(3)25-26/h5-6,8-9,11,17H,7,10,23H2,1-4H3,(H,24,27)/t17-/m0/s1
InChIKeyPYEQLPGCAKEZSN-KRWDZBQOSA-N
XLogP3.50
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]pentanamide;hydrochloride
CID 119305736
1-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine
CID 110918505
2-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 119182599
(2S)-N-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-1,4-dioxane-2-carboxamide
CID 95226779
N-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 119752914
N-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]morpholine-3-carboxamide
CID 119752904
N-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 60589505
N-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-2-methyl-5-nitrobenzamide
CID 60595469
(2S)-2-amino-N-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-methylpentanamide;hydrochloride
CID 119733250
N-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-1-phenylpyrrolidine-3-carboxamide
CID 155964422
(2S)-2-amino-N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-4-methylpentanamide
CID 119731557
2-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-1-(2-methoxyethyl)guanidine
CID 110918503

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-4-methylpentanamide?
The IUPAC name of (2S)-2-amino-N-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-4-methylpentanamide (CID 119752936) is (2S)-2-amino-N-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-amino-N-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-4-methylpentanamide is Cc1cc(C)n(-c2ccc(CNC(=O)[C@@H](N)CC(C)C)c(C(F)(F)F)c2)n1.
What is the InChIKey of (2S)-2-amino-N-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-4-methylpentanamide?
The InChIKey is PYEQLPGCAKEZSN-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H25F3N4O/c1-11(2)7-17(23)18(27)24-10-14-5-6-15(9-16(14)19(20,21)22)26-13(4)8-12(3)25-26/h5-6,8-9,11,17H,7,10,23H2,1-4H3,(H,24,27)/t17-/m0/s1.
What are the key properties of (2S)-2-amino-N-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-4-methylpentanamide?
(2S)-2-amino-N-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-4-methylpentanamide has a molecular weight of 382.43 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-4-methylpentanamide is sourced from PubChem (CID 119752936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).