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

C27H28F3N7O3 — CID 155205663

IUPAC3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(2,3-dihydro-1H-inden-5-yl)imidazo[2,1-f][1,2,4]triazin-4-one
SMILESO=C(CC(C(F)F)n1ccc(F)n1)N1CCC(O)(Cn2cnn3c(-c4ccc5c(c4)CCC5)cnc3c2=O)CC1
InChIInChI=1S/C27H28F3N7O3/c28-22-6-9-36(33-22)20(24(29)30)13-23(38)34-10-7-27(40,8-11-34)15-35-16-32-37-21(14-31-25(37)26(35)39)19-5-4-17-2-1-3-18(17)12-19/h4-6,9,12,14,16,20,24,40H,1-3,7-8,10-11,13,15H2
InChIKeyMQCKPMCQEQVIMX-UHFFFAOYSA-N
MW555.56 g/mol
LogP2.63
Rot. Bonds7

About 3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(2,3-dihydro-1H-inden-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-(2,3-dihydro-1H-inden-5-yl)imidazo[2,1-f][1,2,4]triazin-4-one (PubChem CID 155205663) has the molecular formula C27H28F3N7O3 and a molecular weight of 555.56 g/mol. Its IUPAC name is 3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(2,3-dihydro-1H-inden-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-(2,3-dihydro-1H-inden-5-yl)imidazo[2,1-f][1,2,4]triazin-4-one
PubChem CID155205663
Molecular FormulaC27H28F3N7O3
Molecular Weight555.56 g/mol
Exact Mass555.22
IUPAC Name3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(2,3-dihydro-1H-inden-5-yl)imidazo[2,1-f][1,2,4]triazin-4-one
SMILESO=C(CC(C(F)F)n1ccc(F)n1)N1CCC(O)(Cn2cnn3c(-c4ccc5c(c4)CCC5)cnc3c2=O)CC1
InChIInChI=1S/C27H28F3N7O3/c28-22-6-9-36(33-22)20(24(29)30)13-23(38)34-10-7-27(40,8-11-34)15-35-16-32-37-21(14-31-25(37)26(35)39)19-5-4-17-2-1-3-18(17)12-19/h4-6,9,12,14,16,20,24,40H,1-3,7-8,10-11,13,15H2
InChIKeyMQCKPMCQEQVIMX-UHFFFAOYSA-N
XLogP2.63
TPSA110.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.56
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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-(2,3-dihydro-1H-inden-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-(2,3-dihydro-1H-inden-5-yl)imidazo[2,1-f][1,2,4]triazin-4-one (CID 155205663) is 3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(2,3-dihydro-1H-inden-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-(2,3-dihydro-1H-inden-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-(2,3-dihydro-1H-inden-5-yl)imidazo[2,1-f][1,2,4]triazin-4-one is O=C(CC(C(F)F)n1ccc(F)n1)N1CCC(O)(Cn2cnn3c(-c4ccc5c(c4)CCC5)cnc3c2=O)CC1.
What is the InChIKey of 3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(2,3-dihydro-1H-inden-5-yl)imidazo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is MQCKPMCQEQVIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N7O3/c28-22-6-9-36(33-22)20(24(29)30)13-23(38)34-10-7-27(40,8-11-34)15-35-16-32-37-21(14-31-25(37)26(35)39)19-5-4-17-2-1-3-18(17)12-19/h4-6,9,12,14,16,20,24,40H,1-3,7-8,10-11,13,15H2.
What are the key properties of 3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(2,3-dihydro-1H-inden-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-(2,3-dihydro-1H-inden-5-yl)imidazo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 555.56 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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-(2,3-dihydro-1H-inden-5-yl)imidazo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 155205663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).