(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-[(4-fluorobenzoyl)amino]propanoylamino]acetic acid

C17H19FN4O4 — CID 95200085

IUPAC(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-[(4-fluorobenzoyl)amino]propanoylamino]acetic acid
SMILESCc1n[nH]c(C)c1[C@@H](NC(=O)CCNC(=O)c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C17H19FN4O4/c1-9-14(10(2)22-21-9)15(17(25)26)20-13(23)7-8-19-16(24)11-3-5-12(18)6-4-11/h3-6,15H,7-8H2,1-2H3,(H,19,24)(H,20,23)(H,21,22)(H,25,26)/t15-/m1/s1
InChIKeyVHANGMKKWDBLSL-OAHLLOKOSA-N
MW362.36 g/mol
LogP1.23
Rot. Bonds7

About (2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-[(4-fluorobenzoyl)amino]propanoylamino]acetic acid

(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-[(4-fluorobenzoyl)amino]propanoylamino]acetic acid (PubChem CID 95200085) has the molecular formula C17H19FN4O4 and a molecular weight of 362.36 g/mol. Its IUPAC name is (2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-[(4-fluorobenzoyl)amino]propanoylamino]acetic acid.

Molecular Properties

Compound Name(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-[(4-fluorobenzoyl)amino]propanoylamino]acetic acid
PubChem CID95200085
Molecular FormulaC17H19FN4O4
Molecular Weight362.36 g/mol
Exact Mass362.14
IUPAC Name(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-[(4-fluorobenzoyl)amino]propanoylamino]acetic acid
SMILESCc1n[nH]c(C)c1[C@@H](NC(=O)CCNC(=O)c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C17H19FN4O4/c1-9-14(10(2)22-21-9)15(17(25)26)20-13(23)7-8-19-16(24)11-3-5-12(18)6-4-11/h3-6,15H,7-8H2,1-2H3,(H,19,24)(H,20,23)(H,21,22)(H,25,26)/t15-/m1/s1
InChIKeyVHANGMKKWDBLSL-OAHLLOKOSA-N
XLogP1.23
TPSA124.18 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(hexanoylamino)acetic acid
CID 95207705
2-[[4-(dimethylamino)benzoyl]amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
CID 50977840
(2S)-2-[3-[(4-fluorobenzoyl)amino]propanoylamino]hexanoic acid
CID 120614023
4-[3-[(4-fluorobenzoyl)amino]propanoylamino]-4-methylpentanoic acid
CID 119357551
(2R)-2-[(2,3-difluoro-4-methoxybenzoyl)amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
CID 95209759
2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2-methylpropylamino)acetic acid
CID 64975118
N-[3-(tert-butylamino)-3-oxopropyl]-4-fluorobenzamide
CID 47365751
4-fluoro-N-[3-oxo-3-[[(1S)-1-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)ethyl]amino]propyl]benzamide
CID 126445835
4-fluoro-N-[3-oxo-3-[[(1R)-1-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)ethyl]amino]propyl]benzamide
CID 126445834
(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(1H-indazole-3-carbonylamino)acetic acid
CID 95207525
N-[2-[[(2R)-2-aminopropanoyl]amino]ethyl]-4-fluorobenzamide
CID 119299559
4-fluoro-N-[2-(3-methylbutan-2-ylcarbamoylamino)ethyl]benzamide
CID 60577670

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-[(4-fluorobenzoyl)amino]propanoylamino]acetic acid?
The IUPAC name of (2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-[(4-fluorobenzoyl)amino]propanoylamino]acetic acid (CID 95200085) is (2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-[(4-fluorobenzoyl)amino]propanoylamino]acetic acid.
What is the SMILES notation for (2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-[(4-fluorobenzoyl)amino]propanoylamino]acetic acid?
The canonical SMILES for (2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-[(4-fluorobenzoyl)amino]propanoylamino]acetic acid is Cc1n[nH]c(C)c1[C@@H](NC(=O)CCNC(=O)c1ccc(F)cc1)C(=O)O.
What is the InChIKey of (2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-[(4-fluorobenzoyl)amino]propanoylamino]acetic acid?
The InChIKey is VHANGMKKWDBLSL-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H19FN4O4/c1-9-14(10(2)22-21-9)15(17(25)26)20-13(23)7-8-19-16(24)11-3-5-12(18)6-4-11/h3-6,15H,7-8H2,1-2H3,(H,19,24)(H,20,23)(H,21,22)(H,25,26)/t15-/m1/s1.
What are the key properties of (2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-[(4-fluorobenzoyl)amino]propanoylamino]acetic acid?
(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-[(4-fluorobenzoyl)amino]propanoylamino]acetic acid has a molecular weight of 362.36 g/mol, XLogP of 1.23, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-[(4-fluorobenzoyl)amino]propanoylamino]acetic acid is sourced from PubChem (CID 95200085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).