3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(2-oxo-1,3-dihydroinden-5-yl)imidazo[2,1-f][1,2,4]triazin-4-one

C27H26F3N7O4 — CID 155205646

IUPAC3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(2-oxo-1,3-dihydroinden-5-yl)imidazo[2,1-f][1,2,4]triazin-4-one
SMILESO=C1Cc2ccc(-c3cnc4c(=O)n(CC5(O)CCN(C(=O)CC(C(F)F)n6ccc(F)n6)CC5)cnn34)cc2C1
InChIInChI=1S/C27H26F3N7O4/c28-22-3-6-36(33-22)20(24(29)30)12-23(39)34-7-4-27(41,5-8-34)14-35-15-32-37-21(13-31-25(37)26(35)40)17-2-1-16-10-19(38)11-18(16)9-17/h1-3,6,9,13,15,20,24,41H,4-5,7-8,10-12,14H2
InChIKeyRZZJKIFQGAYCOY-UHFFFAOYSA-N
MW569.54 g/mol
LogP1.81
Rot. Bonds7

About 3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(2-oxo-1,3-dihydroinden-5-yl)imidazo[2,1-f][1,2,4]triazin-4-one

3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(2-oxo-1,3-dihydroinden-5-yl)imidazo[2,1-f][1,2,4]triazin-4-one (PubChem CID 155205646) has the molecular formula C27H26F3N7O4 and a molecular weight of 569.54 g/mol. Its IUPAC name is 3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(2-oxo-1,3-dihydroinden-5-yl)imidazo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(2-oxo-1,3-dihydroinden-5-yl)imidazo[2,1-f][1,2,4]triazin-4-one
PubChem CID155205646
Molecular FormulaC27H26F3N7O4
Molecular Weight569.54 g/mol
Exact Mass569.20
IUPAC Name3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(2-oxo-1,3-dihydroinden-5-yl)imidazo[2,1-f][1,2,4]triazin-4-one
SMILESO=C1Cc2ccc(-c3cnc4c(=O)n(CC5(O)CCN(C(=O)CC(C(F)F)n6ccc(F)n6)CC5)cnn34)cc2C1
InChIInChI=1S/C27H26F3N7O4/c28-22-3-6-36(33-22)20(24(29)30)12-23(39)34-7-4-27(41,5-8-34)14-35-15-32-37-21(13-31-25(37)26(35)40)17-2-1-16-10-19(38)11-18(16)9-17/h1-3,6,9,13,15,20,24,41H,4-5,7-8,10-12,14H2
InChIKeyRZZJKIFQGAYCOY-UHFFFAOYSA-N
XLogP1.81
TPSA127.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.54
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(2-oxo-1,3-dihydroinden-5-yl)imidazo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(2-oxo-1,3-dihydroinden-5-yl)imidazo[2,1-f][1,2,4]triazin-4-one (CID 155205646) is 3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(2-oxo-1,3-dihydroinden-5-yl)imidazo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(2-oxo-1,3-dihydroinden-5-yl)imidazo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(2-oxo-1,3-dihydroinden-5-yl)imidazo[2,1-f][1,2,4]triazin-4-one is O=C1Cc2ccc(-c3cnc4c(=O)n(CC5(O)CCN(C(=O)CC(C(F)F)n6ccc(F)n6)CC5)cnn34)cc2C1.
What is the InChIKey of 3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(2-oxo-1,3-dihydroinden-5-yl)imidazo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is RZZJKIFQGAYCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N7O4/c28-22-3-6-36(33-22)20(24(29)30)12-23(39)34-7-4-27(41,5-8-34)14-35-15-32-37-21(13-31-25(37)26(35)40)17-2-1-16-10-19(38)11-18(16)9-17/h1-3,6,9,13,15,20,24,41H,4-5,7-8,10-12,14H2.
What are the key properties of 3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(2-oxo-1,3-dihydroinden-5-yl)imidazo[2,1-f][1,2,4]triazin-4-one?
3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(2-oxo-1,3-dihydroinden-5-yl)imidazo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 569.54 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(2-oxo-1,3-dihydroinden-5-yl)imidazo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 155205646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).