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

C24H23FN4O4 — CID 77444092

IUPAC3-[4-[3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-oxo-1H-1,2,4-triazol-4-yl]-3-fluorophenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc(-n3c(CC4CCN(C(=O)C5CC5)C4)n[nH]c3=O)c(F)c2)c1
InChIInChI=1S/C24H23FN4O4/c25-19-12-17(16-2-1-3-18(11-16)23(31)32)6-7-20(19)29-21(26-27-24(29)33)10-14-8-9-28(13-14)22(30)15-4-5-15/h1-3,6-7,11-12,14-15H,4-5,8-10,13H2,(H,27,33)(H,31,32)
InChIKeyIKEJVFAZXLWHNE-UHFFFAOYSA-N
MW450.47 g/mol
LogP2.87
Rot. Bonds6

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

3-[4-[3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-oxo-1H-1,2,4-triazol-4-yl]-3-fluorophenyl]benzoic acid (PubChem CID 77444092) has the molecular formula C24H23FN4O4 and a molecular weight of 450.47 g/mol. Its IUPAC name is 3-[4-[3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-oxo-1H-1,2,4-triazol-4-yl]-3-fluorophenyl]benzoic acid.

Molecular Properties

Compound Name3-[4-[3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-oxo-1H-1,2,4-triazol-4-yl]-3-fluorophenyl]benzoic acid
PubChem CID77444092
Molecular FormulaC24H23FN4O4
Molecular Weight450.47 g/mol
Exact Mass450.17
IUPAC Name3-[4-[3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-oxo-1H-1,2,4-triazol-4-yl]-3-fluorophenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc(-n3c(CC4CCN(C(=O)C5CC5)C4)n[nH]c3=O)c(F)c2)c1
InChIInChI=1S/C24H23FN4O4/c25-19-12-17(16-2-1-3-18(11-16)23(31)32)6-7-20(19)29-21(26-27-24(29)33)10-14-8-9-28(13-14)22(30)15-4-5-15/h1-3,6-7,11-12,14-15H,4-5,8-10,13H2,(H,27,33)(H,31,32)
InChIKeyIKEJVFAZXLWHNE-UHFFFAOYSA-N
XLogP2.87
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 52.87
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]methyl]-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]methyl]-5-oxo-1H-1,2,4-triazol-4-yl]-3-fluorophenyl]benzoic acid (CID 77444092) is 3-[4-[3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-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]methyl]-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]methyl]-5-oxo-1H-1,2,4-triazol-4-yl]-3-fluorophenyl]benzoic acid is O=C(O)c1cccc(-c2ccc(-n3c(CC4CCN(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]methyl]-5-oxo-1H-1,2,4-triazol-4-yl]-3-fluorophenyl]benzoic acid?
The InChIKey is IKEJVFAZXLWHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O4/c25-19-12-17(16-2-1-3-18(11-16)23(31)32)6-7-20(19)29-21(26-27-24(29)33)10-14-8-9-28(13-14)22(30)15-4-5-15/h1-3,6-7,11-12,14-15H,4-5,8-10,13H2,(H,27,33)(H,31,32).
What are the key properties of 3-[4-[3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-oxo-1H-1,2,4-triazol-4-yl]-3-fluorophenyl]benzoic acid?
3-[4-[3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-oxo-1H-1,2,4-triazol-4-yl]-3-fluorophenyl]benzoic acid has a molecular weight of 450.47 g/mol, XLogP of 2.87, 6 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]methyl]-5-oxo-1H-1,2,4-triazol-4-yl]-3-fluorophenyl]benzoic acid is sourced from PubChem (CID 77444092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).