3-[4-[3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-5-oxo-1H-1,2,4-triazol-4-yl]-3-fluorophenyl]benzoic acid

C23H21FN4O4 — CID 71113597

IUPAC3-[4-[3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-5-oxo-1H-1,2,4-triazol-4-yl]-3-fluorophenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc(-n3c(C4CCN(C(=O)C5CC5)C4)n[nH]c3=O)c(F)c2)c1
InChIInChI=1S/C23H21FN4O4/c24-18-11-15(14-2-1-3-16(10-14)22(30)31)6-7-19(18)28-20(25-26-23(28)32)17-8-9-27(12-17)21(29)13-4-5-13/h1-3,6-7,10-11,13,17H,4-5,8-9,12H2,(H,26,32)(H,30,31)
InChIKeyRWPIOGLRHXCBHM-UHFFFAOYSA-N
MW436.44 g/mol
LogP2.79
Rot. Bonds5

About 3-[4-[3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-5-oxo-1H-1,2,4-triazol-4-yl]-3-fluorophenyl]benzoic acid

3-[4-[3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-5-oxo-1H-1,2,4-triazol-4-yl]-3-fluorophenyl]benzoic acid (PubChem CID 71113597) has the molecular formula C23H21FN4O4 and a molecular weight of 436.44 g/mol. Its IUPAC name is 3-[4-[3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-5-oxo-1H-1,2,4-triazol-4-yl]-3-fluorophenyl]benzoic acid.

Molecular Properties

Compound Name3-[4-[3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-5-oxo-1H-1,2,4-triazol-4-yl]-3-fluorophenyl]benzoic acid
PubChem CID71113597
Molecular FormulaC23H21FN4O4
Molecular Weight436.44 g/mol
Exact Mass436.15
IUPAC Name3-[4-[3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-5-oxo-1H-1,2,4-triazol-4-yl]-3-fluorophenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc(-n3c(C4CCN(C(=O)C5CC5)C4)n[nH]c3=O)c(F)c2)c1
InChIInChI=1S/C23H21FN4O4/c24-18-11-15(14-2-1-3-16(10-14)22(30)31)6-7-19(18)28-20(25-26-23(28)32)17-8-9-27(12-17)21(29)13-4-5-13/h1-3,6-7,10-11,13,17H,4-5,8-9,12H2,(H,26,32)(H,30,31)
InChIKeyRWPIOGLRHXCBHM-UHFFFAOYSA-N
XLogP2.79
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-5-oxo-1H-1,2,4-triazol-4-yl]-3-fluorophenyl]benzoic acid?
The IUPAC name of 3-[4-[3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-5-oxo-1H-1,2,4-triazol-4-yl]-3-fluorophenyl]benzoic acid (CID 71113597) is 3-[4-[3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-5-oxo-1H-1,2,4-triazol-4-yl]-3-fluorophenyl]benzoic acid.
What is the SMILES notation for 3-[4-[3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-5-oxo-1H-1,2,4-triazol-4-yl]-3-fluorophenyl]benzoic acid?
The canonical SMILES for 3-[4-[3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-5-oxo-1H-1,2,4-triazol-4-yl]-3-fluorophenyl]benzoic acid is O=C(O)c1cccc(-c2ccc(-n3c(C4CCN(C(=O)C5CC5)C4)n[nH]c3=O)c(F)c2)c1.
What is the InChIKey of 3-[4-[3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-5-oxo-1H-1,2,4-triazol-4-yl]-3-fluorophenyl]benzoic acid?
The InChIKey is RWPIOGLRHXCBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O4/c24-18-11-15(14-2-1-3-16(10-14)22(30)31)6-7-19(18)28-20(25-26-23(28)32)17-8-9-27(12-17)21(29)13-4-5-13/h1-3,6-7,10-11,13,17H,4-5,8-9,12H2,(H,26,32)(H,30,31).
What are the key properties of 3-[4-[3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-5-oxo-1H-1,2,4-triazol-4-yl]-3-fluorophenyl]benzoic acid?
3-[4-[3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-5-oxo-1H-1,2,4-triazol-4-yl]-3-fluorophenyl]benzoic acid has a molecular weight of 436.44 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-5-oxo-1H-1,2,4-triazol-4-yl]-3-fluorophenyl]benzoic acid is sourced from PubChem (CID 71113597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).