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

C26H28FN5O2 — CID 77444078

IUPAC3-[[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
SMILESCN1CCc2cc(-c3ccc(-n4c(CC5CCN(C(=O)C6CC6)C5)n[nH]c4=O)c(F)c3)ccc21
InChIInChI=1S/C26H28FN5O2/c1-30-10-9-20-13-18(4-6-22(20)30)19-5-7-23(21(27)14-19)32-24(28-29-26(32)34)12-16-8-11-31(15-16)25(33)17-2-3-17/h4-7,13-14,16-17H,2-3,8-12,15H2,1H3,(H,29,34)
InChIKeyWHLQNTIRIKBPJP-UHFFFAOYSA-N
MW461.54 g/mol
LogP3.16
Rot. Bonds5

About 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

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 (PubChem CID 77444078) has the molecular formula C26H28FN5O2 and a molecular weight of 461.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[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
PubChem CID77444078
Molecular FormulaC26H28FN5O2
Molecular Weight461.54 g/mol
Exact Mass461.22
IUPAC Name3-[[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
SMILESCN1CCc2cc(-c3ccc(-n4c(CC5CCN(C(=O)C6CC6)C5)n[nH]c4=O)c(F)c3)ccc21
InChIInChI=1S/C26H28FN5O2/c1-30-10-9-20-13-18(4-6-22(20)30)19-5-7-23(21(27)14-19)32-24(28-29-26(32)34)12-16-8-11-31(15-16)25(33)17-2-3-17/h4-7,13-14,16-17H,2-3,8-12,15H2,1H3,(H,29,34)
InChIKeyWHLQNTIRIKBPJP-UHFFFAOYSA-N
XLogP3.16
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCc2cc(-c3ccc(-n4c(CC5CCN(C(=O)C6CC6)C5)n[nH]c4=O)c(F)c3)ccc21.
What is the InChIKey of 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?
The InChIKey is WHLQNTIRIKBPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O2/c1-30-10-9-20-13-18(4-6-22(20)30)19-5-7-23(21(27)14-19)32-24(28-29-26(32)34)12-16-8-11-31(15-16)25(33)17-2-3-17/h4-7,13-14,16-17H,2-3,8-12,15H2,1H3,(H,29,34).
What are the key properties of 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?
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 has a molecular weight of 461.54 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 77444078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).