(2R)-2-amino-3-[[3-[4-(difluoromethyl)-1-propylpyrazol-5-yl]-5-fluorobenzoyl]amino]propanoic acid

C17H19F3N4O3 — CID 164527065

IUPAC(2R)-2-amino-3-[[3-[4-(difluoromethyl)-1-propylpyrazol-5-yl]-5-fluorobenzoyl]amino]propanoic acid
SMILESCCCn1ncc(C(F)F)c1-c1cc(F)cc(C(=O)NC[C@@H](N)C(=O)O)c1
InChIInChI=1S/C17H19F3N4O3/c1-2-3-24-14(12(7-23-24)15(19)20)9-4-10(6-11(18)5-9)16(25)22-8-13(21)17(26)27/h4-7,13,15H,2-3,8,21H2,1H3,(H,22,25)(H,26,27)/t13-/m1/s1
InChIKeyDQCCPPITRZALEB-CYBMUJFWSA-N
MW384.36 g/mol
LogP2.18
Rot. Bonds8

About (2R)-2-amino-3-[[3-[4-(difluoromethyl)-1-propylpyrazol-5-yl]-5-fluorobenzoyl]amino]propanoic acid

(2R)-2-amino-3-[[3-[4-(difluoromethyl)-1-propylpyrazol-5-yl]-5-fluorobenzoyl]amino]propanoic acid (PubChem CID 164527065) has the molecular formula C17H19F3N4O3 and a molecular weight of 384.36 g/mol. Its IUPAC name is (2R)-2-amino-3-[[3-[4-(difluoromethyl)-1-propylpyrazol-5-yl]-5-fluorobenzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[[3-[4-(difluoromethyl)-1-propylpyrazol-5-yl]-5-fluorobenzoyl]amino]propanoic acid
PubChem CID164527065
Molecular FormulaC17H19F3N4O3
Molecular Weight384.36 g/mol
Exact Mass384.14
IUPAC Name(2R)-2-amino-3-[[3-[4-(difluoromethyl)-1-propylpyrazol-5-yl]-5-fluorobenzoyl]amino]propanoic acid
SMILESCCCn1ncc(C(F)F)c1-c1cc(F)cc(C(=O)NC[C@@H](N)C(=O)O)c1
InChIInChI=1S/C17H19F3N4O3/c1-2-3-24-14(12(7-23-24)15(19)20)9-4-10(6-11(18)5-9)16(25)22-8-13(21)17(26)27/h4-7,13,15H,2-3,8,21H2,1H3,(H,22,25)(H,26,27)/t13-/m1/s1
InChIKeyDQCCPPITRZALEB-CYBMUJFWSA-N
XLogP2.18
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.36
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-2-amino-3-[[3-[4-(difluoromethyl)-1-propylpyrazol-5-yl]-5-fluorobenzoyl]amino]propanoic acid with MolForge

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Related Compounds

2-amino-3-[[3-(3-ethylimidazol-4-yl)-5-fluorobenzoyl]amino]propanoic acid
CID 164527008
(2R)-2-amino-3-[[3-(5-ethyl-1,2-oxazol-4-yl)-5-fluorobenzoyl]amino]propanoic acid
CID 164526780
phenyl 2-amino-3-[[3-(4-chloro-1-ethylpyrazol-5-yl)-5-fluorobenzoyl]amino]propanoate
CID 167117374
(2R)-2-amino-3-[[3-(2-ethylphenyl)-5-fluorobenzoyl]amino]propanoic acid
CID 164526841
(2R)-2-amino-3-[[3-(5-tert-butyl-1,2-oxazol-4-yl)-5-fluorobenzoyl]amino]propanoic acid
CID 164527264
(2R)-2-amino-3-[[3-fluoro-5-[4-(methoxymethyl)-1-methylpyrazol-3-yl]benzoyl]amino]propanoic acid
CID 164527223
methyl 3-fluoro-5-(4-methyl-1-propylpyrazol-5-yl)benzoate
CID 164526814
(2-oxo-2-pyrrolidin-1-ylethyl) (2R)-2-amino-3-[[3-(4-chloro-1-ethylpyrazol-5-yl)-5-fluorobenzoyl]amino]propanoate
CID 164526941
(2-oxo-2-pyrrolidin-1-ylethyl) 2-amino-3-[[3-(4-chloro-1-ethylpyrazol-5-yl)-5-fluorobenzoyl]amino]propanoate
CID 167117426
ethane;methyl 3-fluoro-5-(4-methyl-1-propylpyrazol-5-yl)benzoate
CID 164526813
2-amino-3-[[3-(2-carbamoylphenyl)-5-fluorobenzoyl]amino]propanoic acid
CID 164527255
(2R)-2-amino-3-[[3-fluoro-5-(1-methylcyclopropyl)benzoyl]amino]propanoic acid
CID 164527590

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[[3-[4-(difluoromethyl)-1-propylpyrazol-5-yl]-5-fluorobenzoyl]amino]propanoic acid?
The IUPAC name of (2R)-2-amino-3-[[3-[4-(difluoromethyl)-1-propylpyrazol-5-yl]-5-fluorobenzoyl]amino]propanoic acid (CID 164527065) is (2R)-2-amino-3-[[3-[4-(difluoromethyl)-1-propylpyrazol-5-yl]-5-fluorobenzoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[[3-[4-(difluoromethyl)-1-propylpyrazol-5-yl]-5-fluorobenzoyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-amino-3-[[3-[4-(difluoromethyl)-1-propylpyrazol-5-yl]-5-fluorobenzoyl]amino]propanoic acid is CCCn1ncc(C(F)F)c1-c1cc(F)cc(C(=O)NC[C@@H](N)C(=O)O)c1.
What is the InChIKey of (2R)-2-amino-3-[[3-[4-(difluoromethyl)-1-propylpyrazol-5-yl]-5-fluorobenzoyl]amino]propanoic acid?
The InChIKey is DQCCPPITRZALEB-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H19F3N4O3/c1-2-3-24-14(12(7-23-24)15(19)20)9-4-10(6-11(18)5-9)16(25)22-8-13(21)17(26)27/h4-7,13,15H,2-3,8,21H2,1H3,(H,22,25)(H,26,27)/t13-/m1/s1.
What are the key properties of (2R)-2-amino-3-[[3-[4-(difluoromethyl)-1-propylpyrazol-5-yl]-5-fluorobenzoyl]amino]propanoic acid?
(2R)-2-amino-3-[[3-[4-(difluoromethyl)-1-propylpyrazol-5-yl]-5-fluorobenzoyl]amino]propanoic acid has a molecular weight of 384.36 g/mol, XLogP of 2.18, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[[3-[4-(difluoromethyl)-1-propylpyrazol-5-yl]-5-fluorobenzoyl]amino]propanoic acid is sourced from PubChem (CID 164527065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).