(2S)-2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-methylpentanoic acid

C14H21F2N3O3 — CID 97324057

IUPAC(2S)-2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-methylpentanoic acid
SMILESCCC[C@](C)(NC(=O)Cc1c(C)nn(C(F)F)c1C)C(=O)O
InChIInChI=1S/C14H21F2N3O3/c1-5-6-14(4,12(21)22)17-11(20)7-10-8(2)18-19(9(10)3)13(15)16/h13H,5-7H2,1-4H3,(H,17,20)(H,21,22)/t14-/m0/s1
InChIKeyDHKIKJSUMVIXRC-AWEZNQCLSA-N
MW317.34 g/mol
LogP2.20
Rot. Bonds7

About (2S)-2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-methylpentanoic acid

(2S)-2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-methylpentanoic acid (PubChem CID 97324057) has the molecular formula C14H21F2N3O3 and a molecular weight of 317.34 g/mol. Its IUPAC name is (2S)-2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-methylpentanoic acid
PubChem CID97324057
Molecular FormulaC14H21F2N3O3
Molecular Weight317.34 g/mol
Exact Mass317.16
IUPAC Name(2S)-2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-methylpentanoic acid
SMILESCCC[C@](C)(NC(=O)Cc1c(C)nn(C(F)F)c1C)C(=O)O
InChIInChI=1S/C14H21F2N3O3/c1-5-6-14(4,12(21)22)17-11(20)7-10-8(2)18-19(9(10)3)13(15)16/h13H,5-7H2,1-4H3,(H,17,20)(H,21,22)/t14-/m0/s1
InChIKeyDHKIKJSUMVIXRC-AWEZNQCLSA-N
XLogP2.20
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-amino-2,3-dimethylbutan-2-yl)-2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetamide;hydrochloride
CID 119608489
2-methyl-2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]pentanoic acid
CID 43619012
methyl 2-methyl-2-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]pentanoate
CID 43431496
N-(1-amino-2-cyclopropylpropan-2-yl)-2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 119575428
2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-[(2R)-2-phenylbutyl]acetamide
CID 94815907
2-methyl-2-[[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]pentanoic acid
CID 119192281
2-cyclopropyl-2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]acetic acid
CID 119213672
2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]acetamide
CID 111481168
2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-(2,4,5-trimethylpyrazol-3-yl)acetamide
CID 146086741
N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 86847878
N-(5-tert-butyl-2-hydroxyphenyl)-2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 48691276
[(2R)-1-amino-1-oxopropan-2-yl] 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetate
CID 97314627

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-methylpentanoic acid (CID 97324057) is (2S)-2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-methylpentanoic acid is CCC[C@](C)(NC(=O)Cc1c(C)nn(C(F)F)c1C)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-methylpentanoic acid?
The InChIKey is DHKIKJSUMVIXRC-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H21F2N3O3/c1-5-6-14(4,12(21)22)17-11(20)7-10-8(2)18-19(9(10)3)13(15)16/h13H,5-7H2,1-4H3,(H,17,20)(H,21,22)/t14-/m0/s1.
What are the key properties of (2S)-2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-methylpentanoic acid?
(2S)-2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-methylpentanoic acid has a molecular weight of 317.34 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-methylpentanoic acid is sourced from PubChem (CID 97324057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).