3-[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-4-(2-fluoro-4-quinolin-7-ylphenyl)-1H-1,2,4-triazol-5-one

C26H26FN5O2 — CID 71113603

IUPAC3-[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-4-(2-fluoro-4-quinolin-7-ylphenyl)-1H-1,2,4-triazol-5-one
SMILESCC(C)(C)C(=O)N1CCC(c2n[nH]c(=O)n2-c2ccc(-c3ccc4cccnc4c3)cc2F)C1
InChIInChI=1S/C26H26FN5O2/c1-26(2,3)24(33)31-12-10-19(15-31)23-29-30-25(34)32(23)22-9-8-17(13-20(22)27)18-7-6-16-5-4-11-28-21(16)14-18/h4-9,11,13-14,19H,10,12,15H2,1-3H3,(H,30,34)
InChIKeyOWXHTCJNXSBGDN-UHFFFAOYSA-N
MW459.53 g/mol
LogP4.28
Rot. Bonds3

About 3-[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-4-(2-fluoro-4-quinolin-7-ylphenyl)-1H-1,2,4-triazol-5-one

3-[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-4-(2-fluoro-4-quinolin-7-ylphenyl)-1H-1,2,4-triazol-5-one (PubChem CID 71113603) has the molecular formula C26H26FN5O2 and a molecular weight of 459.53 g/mol. Its IUPAC name is 3-[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-4-(2-fluoro-4-quinolin-7-ylphenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-4-(2-fluoro-4-quinolin-7-ylphenyl)-1H-1,2,4-triazol-5-one
PubChem CID71113603
Molecular FormulaC26H26FN5O2
Molecular Weight459.53 g/mol
Exact Mass459.21
IUPAC Name3-[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-4-(2-fluoro-4-quinolin-7-ylphenyl)-1H-1,2,4-triazol-5-one
SMILESCC(C)(C)C(=O)N1CCC(c2n[nH]c(=O)n2-c2ccc(-c3ccc4cccnc4c3)cc2F)C1
InChIInChI=1S/C26H26FN5O2/c1-26(2,3)24(33)31-12-10-19(15-31)23-29-30-25(34)32(23)22-9-8-17(13-20(22)27)18-7-6-16-5-4-11-28-21(16)14-18/h4-9,11,13-14,19H,10,12,15H2,1-3H3,(H,30,34)
InChIKeyOWXHTCJNXSBGDN-UHFFFAOYSA-N
XLogP4.28
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-4-(2-fluoro-4-quinolin-7-ylphenyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-4-(2-fluoro-4-quinolin-7-ylphenyl)-1H-1,2,4-triazol-5-one (CID 71113603) is 3-[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-4-(2-fluoro-4-quinolin-7-ylphenyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-4-(2-fluoro-4-quinolin-7-ylphenyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-4-(2-fluoro-4-quinolin-7-ylphenyl)-1H-1,2,4-triazol-5-one is CC(C)(C)C(=O)N1CCC(c2n[nH]c(=O)n2-c2ccc(-c3ccc4cccnc4c3)cc2F)C1.
What is the InChIKey of 3-[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-4-(2-fluoro-4-quinolin-7-ylphenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is OWXHTCJNXSBGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O2/c1-26(2,3)24(33)31-12-10-19(15-31)23-29-30-25(34)32(23)22-9-8-17(13-20(22)27)18-7-6-16-5-4-11-28-21(16)14-18/h4-9,11,13-14,19H,10,12,15H2,1-3H3,(H,30,34).
What are the key properties of 3-[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-4-(2-fluoro-4-quinolin-7-ylphenyl)-1H-1,2,4-triazol-5-one?
3-[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-4-(2-fluoro-4-quinolin-7-ylphenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 459.53 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-4-(2-fluoro-4-quinolin-7-ylphenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 71113603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).