3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-[2,5-difluoro-4-(1H-indol-6-yl)phenyl]-1H-1,2,4-triazol-5-one

C24H21F2N5O2 — CID 71113929

IUPAC3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-[2,5-difluoro-4-(1H-indol-6-yl)phenyl]-1H-1,2,4-triazol-5-one
SMILESO=C(C1CC1)N1CCC(c2n[nH]c(=O)n2-c2cc(F)c(-c3ccc4cc[nH]c4c3)cc2F)C1
InChIInChI=1S/C24H21F2N5O2/c25-18-11-21(19(26)10-17(18)15-4-1-13-5-7-27-20(13)9-15)31-22(28-29-24(31)33)16-6-8-30(12-16)23(32)14-2-3-14/h1,4-5,7,9-11,14,16,27H,2-3,6,8,12H2,(H,29,33)
InChIKeyYKOGNGCZJCIREX-UHFFFAOYSA-N
MW449.46 g/mol
LogP3.71
Rot. Bonds4

About 3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-[2,5-difluoro-4-(1H-indol-6-yl)phenyl]-1H-1,2,4-triazol-5-one

3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-[2,5-difluoro-4-(1H-indol-6-yl)phenyl]-1H-1,2,4-triazol-5-one (PubChem CID 71113929) has the molecular formula C24H21F2N5O2 and a molecular weight of 449.46 g/mol. Its IUPAC name is 3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-[2,5-difluoro-4-(1H-indol-6-yl)phenyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-[2,5-difluoro-4-(1H-indol-6-yl)phenyl]-1H-1,2,4-triazol-5-one
PubChem CID71113929
Molecular FormulaC24H21F2N5O2
Molecular Weight449.46 g/mol
Exact Mass449.17
IUPAC Name3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-[2,5-difluoro-4-(1H-indol-6-yl)phenyl]-1H-1,2,4-triazol-5-one
SMILESO=C(C1CC1)N1CCC(c2n[nH]c(=O)n2-c2cc(F)c(-c3ccc4cc[nH]c4c3)cc2F)C1
InChIInChI=1S/C24H21F2N5O2/c25-18-11-21(19(26)10-17(18)15-4-1-13-5-7-27-20(13)9-15)31-22(28-29-24(31)33)16-6-8-30(12-16)23(32)14-2-3-14/h1,4-5,7,9-11,14,16,27H,2-3,6,8,12H2,(H,29,33)
InChIKeyYKOGNGCZJCIREX-UHFFFAOYSA-N
XLogP3.71
TPSA86.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-[3-fluoro-4-(1H-indol-6-yl)phenyl]-1H-1,2,4-triazol-5-one
CID 56942979
3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-(2-fluoro-4-quinolin-4-ylphenyl)-1H-1,2,4-triazol-5-one
CID 71113598
3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-[4-[3-(hydroxymethyl)phenyl]phenyl]-1H-1,2,4-triazol-5-one
CID 71113592
3-[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-4-(2-fluoro-4-quinolin-7-ylphenyl)-1H-1,2,4-triazol-5-one
CID 71113603
3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-(2-fluoro-5-methyl-4-quinolin-7-ylphenyl)-1H-1,2,4-triazol-5-one
CID 77444090
6-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[3-fluoro-4-(1H-indol-6-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
CID 123638207
3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-[4-[3-(1H-pyrazol-5-yl)phenyl]phenyl]-1H-1,2,4-triazol-5-one
CID 71113274
4-[4-(3-chloroquinolin-7-yl)-2-fluorophenyl]-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 90280907
4-[4-(1-benzofuran-5-yl)-5-chloro-2-fluorophenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 77444220
3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[2-fluoro-4-(3-oxo-1,2-dihydroinden-5-yl)phenyl]-1H-1,2,4-triazol-5-one
CID 77275241
3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-(2-fluoro-4-quinoxalin-6-ylphenyl)-1H-1,2,4-triazol-5-one
CID 67355645
3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[2-fluoro-4-(1-methyl-2,3-dihydroindol-5-yl)phenyl]-1H-1,2,4-triazol-5-one
CID 77444078

Frequently Asked Questions

What is the IUPAC name of 3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-[2,5-difluoro-4-(1H-indol-6-yl)phenyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-[2,5-difluoro-4-(1H-indol-6-yl)phenyl]-1H-1,2,4-triazol-5-one (CID 71113929) is 3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-[2,5-difluoro-4-(1H-indol-6-yl)phenyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-[2,5-difluoro-4-(1H-indol-6-yl)phenyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-[2,5-difluoro-4-(1H-indol-6-yl)phenyl]-1H-1,2,4-triazol-5-one is O=C(C1CC1)N1CCC(c2n[nH]c(=O)n2-c2cc(F)c(-c3ccc4cc[nH]c4c3)cc2F)C1.
What is the InChIKey of 3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-[2,5-difluoro-4-(1H-indol-6-yl)phenyl]-1H-1,2,4-triazol-5-one?
The InChIKey is YKOGNGCZJCIREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N5O2/c25-18-11-21(19(26)10-17(18)15-4-1-13-5-7-27-20(13)9-15)31-22(28-29-24(31)33)16-6-8-30(12-16)23(32)14-2-3-14/h1,4-5,7,9-11,14,16,27H,2-3,6,8,12H2,(H,29,33).
What are the key properties of 3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-[2,5-difluoro-4-(1H-indol-6-yl)phenyl]-1H-1,2,4-triazol-5-one?
3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-[2,5-difluoro-4-(1H-indol-6-yl)phenyl]-1H-1,2,4-triazol-5-one has a molecular weight of 449.46 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-[2,5-difluoro-4-(1H-indol-6-yl)phenyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 71113929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).