4-[4-(3a,4-dihydro-1-benzofuran-5-yl)-2-fluorophenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one

C25H25FN4O3 — CID 123563689

IUPAC4-[4-(3a,4-dihydro-1-benzofuran-5-yl)-2-fluorophenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESO=C(C1CC1)N1CCC(Cc2n[nH]c(=O)n2-c2ccc(C3=CC=C4OC=CC4C3)cc2F)C1
InChIInChI=1S/C25H25FN4O3/c26-20-13-18(17-4-6-22-19(12-17)8-10-33-22)3-5-21(20)30-23(27-28-25(30)32)11-15-7-9-29(14-15)24(31)16-1-2-16/h3-6,8,10,13,15-16,19H,1-2,7,9,11-12,14H2,(H,28,32)
InChIKeyIJOSBSNXIQWEFU-UHFFFAOYSA-N
MW448.50 g/mol
LogP3.33
Rot. Bonds5

About 4-[4-(3a,4-dihydro-1-benzofuran-5-yl)-2-fluorophenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one

4-[4-(3a,4-dihydro-1-benzofuran-5-yl)-2-fluorophenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one (PubChem CID 123563689) has the molecular formula C25H25FN4O3 and a molecular weight of 448.50 g/mol. Its IUPAC name is 4-[4-(3a,4-dihydro-1-benzofuran-5-yl)-2-fluorophenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[4-(3a,4-dihydro-1-benzofuran-5-yl)-2-fluorophenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
PubChem CID123563689
Molecular FormulaC25H25FN4O3
Molecular Weight448.50 g/mol
Exact Mass448.19
IUPAC Name4-[4-(3a,4-dihydro-1-benzofuran-5-yl)-2-fluorophenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESO=C(C1CC1)N1CCC(Cc2n[nH]c(=O)n2-c2ccc(C3=CC=C4OC=CC4C3)cc2F)C1
InChIInChI=1S/C25H25FN4O3/c26-20-13-18(17-4-6-22-19(12-17)8-10-33-22)3-5-21(20)30-23(27-28-25(30)32)11-15-7-9-29(14-15)24(31)16-1-2-16/h3-6,8,10,13,15-16,19H,1-2,7,9,11-12,14H2,(H,28,32)
InChIKeyIJOSBSNXIQWEFU-UHFFFAOYSA-N
XLogP3.33
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[4-(3a,4-dihydro-1-benzofuran-5-yl)-2-fluorophenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3a,4-dihydro-1-benzofuran-5-yl)-2-fluorophenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[4-(3a,4-dihydro-1-benzofuran-5-yl)-2-fluorophenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one (CID 123563689) is 4-[4-(3a,4-dihydro-1-benzofuran-5-yl)-2-fluorophenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[4-(3a,4-dihydro-1-benzofuran-5-yl)-2-fluorophenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[4-(3a,4-dihydro-1-benzofuran-5-yl)-2-fluorophenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one is O=C(C1CC1)N1CCC(Cc2n[nH]c(=O)n2-c2ccc(C3=CC=C4OC=CC4C3)cc2F)C1.
What is the InChIKey of 4-[4-(3a,4-dihydro-1-benzofuran-5-yl)-2-fluorophenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is IJOSBSNXIQWEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O3/c26-20-13-18(17-4-6-22-19(12-17)8-10-33-22)3-5-21(20)30-23(27-28-25(30)32)11-15-7-9-29(14-15)24(31)16-1-2-16/h3-6,8,10,13,15-16,19H,1-2,7,9,11-12,14H2,(H,28,32).
What are the key properties of 4-[4-(3a,4-dihydro-1-benzofuran-5-yl)-2-fluorophenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
4-[4-(3a,4-dihydro-1-benzofuran-5-yl)-2-fluorophenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 448.50 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3a,4-dihydro-1-benzofuran-5-yl)-2-fluorophenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 123563689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).