4-[[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]methyl]benzoic acid;hydrochloride

C22H22ClF3N4O4 — CID 25112270

IUPAC4-[[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]methyl]benzoic acid;hydrochloride
SMILESCl.N[C@@H](CC(=O)N1N=CCC1C(=O)NCc1ccc(C(=O)O)cc1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C22H21F3N4O4.ClH/c23-16-10-18(25)17(24)8-14(16)7-15(26)9-20(30)29-19(5-6-28-29)21(31)27-11-12-1-3-13(4-2-12)22(32)33;/h1-4,6,8,10,15,19H,5,7,9,11,26H2,(H,27,31)(H,32,33);1H/t15-,19?;/m1./s1
InChIKeyFITSECUTNNRDSP-FMBFNYOVSA-N
MW498.89 g/mol
LogP2.39
Rot. Bonds8

About 4-[[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]methyl]benzoic acid;hydrochloride

4-[[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]methyl]benzoic acid;hydrochloride (PubChem CID 25112270) has the molecular formula C22H22ClF3N4O4 and a molecular weight of 498.89 g/mol. Its IUPAC name is 4-[[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]methyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]methyl]benzoic acid;hydrochloride
PubChem CID25112270
Molecular FormulaC22H22ClF3N4O4
Molecular Weight498.89 g/mol
Exact Mass498.13
IUPAC Name4-[[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]methyl]benzoic acid;hydrochloride
SMILESCl.N[C@@H](CC(=O)N1N=CCC1C(=O)NCc1ccc(C(=O)O)cc1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C22H21F3N4O4.ClH/c23-16-10-18(25)17(24)8-14(16)7-15(26)9-20(30)29-19(5-6-28-29)21(31)27-11-12-1-3-13(4-2-12)22(32)33;/h1-4,6,8,10,15,19H,5,7,9,11,26H2,(H,27,31)(H,32,33);1H/t15-,19?;/m1./s1
InChIKeyFITSECUTNNRDSP-FMBFNYOVSA-N
XLogP2.39
TPSA125.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.89
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 4-[[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]methyl]benzoic acid;hydrochloride with MolForge

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Related Compounds

4-({4-[(3r)-3-Amino-4-(2,4,5-Trifluorophenyl)butanoyl]-1,4-Diazepan-1-Yl}carbonyl)benzoic Acid
CID 25021195
4-(2-{[(Phenylacetyl)amino]acetyl}carbonohydrazonoyl)benzoic acid
CID 5333573
4-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]benzoic acid
CID 11854301
4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]benzoic acid;hydrochloride
CID 25055835
4-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]benzoic acid;hydrochloride
CID 44571896
4-[[[(2S)-1-(3-amino-4-phenylbutanoyl)pyrrolidine-2-carbonyl]amino]methyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 49796932
4-[[[(2S)-1-[3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 49796937
4-[[[(2S)-1-[3-amino-4-(3,4-difluorophenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 49796939
methyl 4-[[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]methyl]benzoate;hydrochloride
CID 25112038
4-[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]benzoic acid;hydrochloride
CID 25112272
(4-methoxycarbonylphenyl)methyl 2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carboxylate;hydrochloride
CID 25112486
4-[[[(2S)-1-(2-amino-2-cyclohexylacetyl)pyrrolidine-2-carbonyl]amino]methyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 49796950

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]methyl]benzoic acid;hydrochloride?
The IUPAC name of 4-[[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]methyl]benzoic acid;hydrochloride (CID 25112270) is 4-[[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]methyl]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]methyl]benzoic acid;hydrochloride?
The canonical SMILES for 4-[[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]methyl]benzoic acid;hydrochloride is Cl.N[C@@H](CC(=O)N1N=CCC1C(=O)NCc1ccc(C(=O)O)cc1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of 4-[[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]methyl]benzoic acid;hydrochloride?
The InChIKey is FITSECUTNNRDSP-FMBFNYOVSA-N. The full InChI is InChI=1S/C22H21F3N4O4.ClH/c23-16-10-18(25)17(24)8-14(16)7-15(26)9-20(30)29-19(5-6-28-29)21(31)27-11-12-1-3-13(4-2-12)22(32)33;/h1-4,6,8,10,15,19H,5,7,9,11,26H2,(H,27,31)(H,32,33);1H/t15-,19?;/m1./s1.
What are the key properties of 4-[[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]methyl]benzoic acid;hydrochloride?
4-[[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]methyl]benzoic acid;hydrochloride has a molecular weight of 498.89 g/mol, XLogP of 2.39, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]methyl]benzoic acid;hydrochloride is sourced from PubChem (CID 25112270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).