(2S)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(2,5-difluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid

C22H20F2N4O5 — CID 142768209

IUPAC(2S)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(2,5-difluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid
SMILESCC(=O)c1cc(C(=O)NN(Cc2ccc(-c3cc(F)ccc3F)cc2)C[C@H](O)C(=O)O)[nH]n1
InChIInChI=1S/C22H20F2N4O5/c1-12(29)18-9-19(26-25-18)21(31)27-28(11-20(30)22(32)33)10-13-2-4-14(5-3-13)16-8-15(23)6-7-17(16)24/h2-9,20,30H,10-11H2,1H3,(H,25,26)(H,27,31)(H,32,33)/t20-/m0/s1
InChIKeyPOAYEOUSJSFTNG-FQEVSTJZSA-N
MW458.42 g/mol
LogP2.15
Rot. Bonds9

About (2S)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(2,5-difluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid

(2S)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(2,5-difluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid (PubChem CID 142768209) has the molecular formula C22H20F2N4O5 and a molecular weight of 458.42 g/mol. Its IUPAC name is (2S)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(2,5-difluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(2,5-difluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid
PubChem CID142768209
Molecular FormulaC22H20F2N4O5
Molecular Weight458.42 g/mol
Exact Mass458.14
IUPAC Name(2S)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(2,5-difluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid
SMILESCC(=O)c1cc(C(=O)NN(Cc2ccc(-c3cc(F)ccc3F)cc2)C[C@H](O)C(=O)O)[nH]n1
InChIInChI=1S/C22H20F2N4O5/c1-12(29)18-9-19(26-25-18)21(31)27-28(11-20(30)22(32)33)10-13-2-4-14(5-3-13)16-8-15(23)6-7-17(16)24/h2-9,20,30H,10-11H2,1H3,(H,25,26)(H,27,31)(H,32,33)/t20-/m0/s1
InChIKeyPOAYEOUSJSFTNG-FQEVSTJZSA-N
XLogP2.15
TPSA135.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.42
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(2,5-difluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid?
The IUPAC name of (2S)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(2,5-difluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid (CID 142768209) is (2S)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(2,5-difluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2S)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(2,5-difluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid?
The canonical SMILES for (2S)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(2,5-difluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid is CC(=O)c1cc(C(=O)NN(Cc2ccc(-c3cc(F)ccc3F)cc2)C[C@H](O)C(=O)O)[nH]n1.
What is the InChIKey of (2S)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(2,5-difluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid?
The InChIKey is POAYEOUSJSFTNG-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H20F2N4O5/c1-12(29)18-9-19(26-25-18)21(31)27-28(11-20(30)22(32)33)10-13-2-4-14(5-3-13)16-8-15(23)6-7-17(16)24/h2-9,20,30H,10-11H2,1H3,(H,25,26)(H,27,31)(H,32,33)/t20-/m0/s1.
What are the key properties of (2S)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(2,5-difluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid?
(2S)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(2,5-difluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid has a molecular weight of 458.42 g/mol, XLogP of 2.15, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(2,5-difluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 142768209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).