4-[3-[4-[4-[[5-[1-(4-amino-2-fluorophenyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]pentyl-(azetidin-3-ylmethyl)amino]butanoic acid

C40H47ClF4N10O5 — CID 169156864

IUPAC4-[3-[4-[4-[[5-[1-(4-amino-2-fluorophenyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]pentyl-(azetidin-3-ylmethyl)amino]butanoic acid
SMILESCCC(CCN(CCCC(=O)O)CC1CNC1)C(=O)N1CCN(C(=O)c2ccc(NC(=O)c3ncc(-c4cn(-c5ccc(N)cc5F)nc4C(F)(F)F)n3C)cc2Cl)CC1
InChIInChI=1S/C40H47ClF4N10O5/c1-3-25(10-12-52(11-4-5-34(56)57)22-24-19-47-20-24)38(59)53-13-15-54(16-14-53)39(60)28-8-7-27(18-30(28)41)49-37(58)36-48-21-33(51(36)2)29-23-55(50-35(29)40(43,44)45)32-9-6-26(46)17-31(32)42/h6-9,17-18,21,23-25,47H,3-5,10-16,19-20,22,46H2,1-2H3,(H,49,58)(H,56,57)
InChIKeyQAZMSKFMBNRJAG-UHFFFAOYSA-N
MW859.33 g/mol
LogP5.01
Rot. Bonds16

About 4-[3-[4-[4-[[5-[1-(4-amino-2-fluorophenyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]pentyl-(azetidin-3-ylmethyl)amino]butanoic acid

4-[3-[4-[4-[[5-[1-(4-amino-2-fluorophenyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]pentyl-(azetidin-3-ylmethyl)amino]butanoic acid (PubChem CID 169156864) has the molecular formula C40H47ClF4N10O5 and a molecular weight of 859.33 g/mol. Its IUPAC name is 4-[3-[4-[4-[[5-[1-(4-amino-2-fluorophenyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]pentyl-(azetidin-3-ylmethyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[3-[4-[4-[[5-[1-(4-amino-2-fluorophenyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]pentyl-(azetidin-3-ylmethyl)amino]butanoic acid
PubChem CID169156864
Molecular FormulaC40H47ClF4N10O5
Molecular Weight859.33 g/mol
Exact Mass858.34
IUPAC Name4-[3-[4-[4-[[5-[1-(4-amino-2-fluorophenyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]pentyl-(azetidin-3-ylmethyl)amino]butanoic acid
SMILESCCC(CCN(CCCC(=O)O)CC1CNC1)C(=O)N1CCN(C(=O)c2ccc(NC(=O)c3ncc(-c4cn(-c5ccc(N)cc5F)nc4C(F)(F)F)n3C)cc2Cl)CC1
InChIInChI=1S/C40H47ClF4N10O5/c1-3-25(10-12-52(11-4-5-34(56)57)22-24-19-47-20-24)38(59)53-13-15-54(16-14-53)39(60)28-8-7-27(18-30(28)41)49-37(58)36-48-21-33(51(36)2)29-23-55(50-35(29)40(43,44)45)32-9-6-26(46)17-31(32)42/h6-9,17-18,21,23-25,47H,3-5,10-16,19-20,22,46H2,1-2H3,(H,49,58)(H,56,57)
InChIKeyQAZMSKFMBNRJAG-UHFFFAOYSA-N
XLogP5.01
TPSA183.95 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500859.33
LogP ≤ 55.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-[3-[4-[4-[[5-[1-(4-amino-2-fluorophenyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]pentyl-(azetidin-3-ylmethyl)amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[4-[[5-[1-(4-amino-2-fluorophenyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]pentyl-(azetidin-3-ylmethyl)amino]butanoic acid?
The IUPAC name of 4-[3-[4-[4-[[5-[1-(4-amino-2-fluorophenyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]pentyl-(azetidin-3-ylmethyl)amino]butanoic acid (CID 169156864) is 4-[3-[4-[4-[[5-[1-(4-amino-2-fluorophenyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]pentyl-(azetidin-3-ylmethyl)amino]butanoic acid.
What is the SMILES notation for 4-[3-[4-[4-[[5-[1-(4-amino-2-fluorophenyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]pentyl-(azetidin-3-ylmethyl)amino]butanoic acid?
The canonical SMILES for 4-[3-[4-[4-[[5-[1-(4-amino-2-fluorophenyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]pentyl-(azetidin-3-ylmethyl)amino]butanoic acid is CCC(CCN(CCCC(=O)O)CC1CNC1)C(=O)N1CCN(C(=O)c2ccc(NC(=O)c3ncc(-c4cn(-c5ccc(N)cc5F)nc4C(F)(F)F)n3C)cc2Cl)CC1.
What is the InChIKey of 4-[3-[4-[4-[[5-[1-(4-amino-2-fluorophenyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]pentyl-(azetidin-3-ylmethyl)amino]butanoic acid?
The InChIKey is QAZMSKFMBNRJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47ClF4N10O5/c1-3-25(10-12-52(11-4-5-34(56)57)22-24-19-47-20-24)38(59)53-13-15-54(16-14-53)39(60)28-8-7-27(18-30(28)41)49-37(58)36-48-21-33(51(36)2)29-23-55(50-35(29)40(43,44)45)32-9-6-26(46)17-31(32)42/h6-9,17-18,21,23-25,47H,3-5,10-16,19-20,22,46H2,1-2H3,(H,49,58)(H,56,57).
What are the key properties of 4-[3-[4-[4-[[5-[1-(4-amino-2-fluorophenyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]pentyl-(azetidin-3-ylmethyl)amino]butanoic acid?
4-[3-[4-[4-[[5-[1-(4-amino-2-fluorophenyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]pentyl-(azetidin-3-ylmethyl)amino]butanoic acid has a molecular weight of 859.33 g/mol, XLogP of 5.01, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[4-[[5-[1-(4-amino-2-fluorophenyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]pentyl-(azetidin-3-ylmethyl)amino]butanoic acid is sourced from PubChem (CID 169156864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).