2-(dimethylamino)ethyl 3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate

C26H29ClFN5O5 — CID 123309226

IUPAC2-(dimethylamino)ethyl 3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate
SMILESCC(=O)c1cc(C(=O)NN(Cc2ccc(-c3cc(Cl)ccc3F)cc2)CC(O)C(=O)OCCN(C)C)[nH]n1
InChIInChI=1S/C26H29ClFN5O5/c1-16(34)22-13-23(30-29-22)25(36)31-33(15-24(35)26(37)38-11-10-32(2)3)14-17-4-6-18(7-5-17)20-12-19(27)8-9-21(20)28/h4-9,12-13,24,35H,10-11,14-15H2,1-3H3,(H,29,30)(H,31,36)
InChIKeyXEBNGORVWSXWGO-UHFFFAOYSA-N
MW546.00 g/mol
LogP2.68
Rot. Bonds12

About 2-(dimethylamino)ethyl 3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate

2-(dimethylamino)ethyl 3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate (PubChem CID 123309226) has the molecular formula C26H29ClFN5O5 and a molecular weight of 546.00 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate
PubChem CID123309226
Molecular FormulaC26H29ClFN5O5
Molecular Weight546.00 g/mol
Exact Mass545.18
IUPAC Name2-(dimethylamino)ethyl 3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate
SMILESCC(=O)c1cc(C(=O)NN(Cc2ccc(-c3cc(Cl)ccc3F)cc2)CC(O)C(=O)OCCN(C)C)[nH]n1
InChIInChI=1S/C26H29ClFN5O5/c1-16(34)22-13-23(30-29-22)25(36)31-33(15-24(35)26(37)38-11-10-32(2)3)14-17-4-6-18(7-5-17)20-12-19(27)8-9-21(20)28/h4-9,12-13,24,35H,10-11,14-15H2,1-3H3,(H,29,30)(H,31,36)
InChIKeyXEBNGORVWSXWGO-UHFFFAOYSA-N
XLogP2.68
TPSA127.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.00
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 2-(dimethylamino)ethyl 3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate?
The IUPAC name of 2-(dimethylamino)ethyl 3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate (CID 123309226) is 2-(dimethylamino)ethyl 3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate.
What is the SMILES notation for 2-(dimethylamino)ethyl 3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate?
The canonical SMILES for 2-(dimethylamino)ethyl 3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate is CC(=O)c1cc(C(=O)NN(Cc2ccc(-c3cc(Cl)ccc3F)cc2)CC(O)C(=O)OCCN(C)C)[nH]n1.
What is the InChIKey of 2-(dimethylamino)ethyl 3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate?
The InChIKey is XEBNGORVWSXWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClFN5O5/c1-16(34)22-13-23(30-29-22)25(36)31-33(15-24(35)26(37)38-11-10-32(2)3)14-17-4-6-18(7-5-17)20-12-19(27)8-9-21(20)28/h4-9,12-13,24,35H,10-11,14-15H2,1-3H3,(H,29,30)(H,31,36).
What are the key properties of 2-(dimethylamino)ethyl 3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate?
2-(dimethylamino)ethyl 3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate has a molecular weight of 546.00 g/mol, XLogP of 2.68, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate is sourced from PubChem (CID 123309226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).