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

C29H33F3N8O3 — CID 155205641

IUPAC3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-[2-(dimethylamino)-2,3-dihydro-1H-inden-5-yl]imidazo[2,1-f][1,2,4]triazin-4-one
SMILESCN(C)C1Cc2ccc(-c3cnc4c(=O)n(CC5(O)CCN(C(=O)CC(C(F)F)n6ccc(F)n6)CC5)cnn34)cc2C1
InChIInChI=1S/C29H33F3N8O3/c1-36(2)21-12-18-3-4-19(11-20(18)13-21)23-15-33-27-28(42)38(17-34-40(23)27)16-29(43)6-9-37(10-7-29)25(41)14-22(26(31)32)39-8-5-24(30)35-39/h3-5,8,11,15,17,21-22,26,43H,6-7,9-10,12-14,16H2,1-2H3
InChIKeyMAHRJEXQIAWPPU-UHFFFAOYSA-N
MW598.63 g/mol
LogP2.17
Rot. Bonds8

About 3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-[2-(dimethylamino)-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-(dimethylamino)-2,3-dihydro-1H-inden-5-yl]imidazo[2,1-f][1,2,4]triazin-4-one (PubChem CID 155205641) has the molecular formula C29H33F3N8O3 and a molecular weight of 598.63 g/mol. Its IUPAC name is 3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-[2-(dimethylamino)-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-(dimethylamino)-2,3-dihydro-1H-inden-5-yl]imidazo[2,1-f][1,2,4]triazin-4-one
PubChem CID155205641
Molecular FormulaC29H33F3N8O3
Molecular Weight598.63 g/mol
Exact Mass598.26
IUPAC Name3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-[2-(dimethylamino)-2,3-dihydro-1H-inden-5-yl]imidazo[2,1-f][1,2,4]triazin-4-one
SMILESCN(C)C1Cc2ccc(-c3cnc4c(=O)n(CC5(O)CCN(C(=O)CC(C(F)F)n6ccc(F)n6)CC5)cnn34)cc2C1
InChIInChI=1S/C29H33F3N8O3/c1-36(2)21-12-18-3-4-19(11-20(18)13-21)23-15-33-27-28(42)38(17-34-40(23)27)16-29(43)6-9-37(10-7-29)25(41)14-22(26(31)32)39-8-5-24(30)35-39/h3-5,8,11,15,17,21-22,26,43H,6-7,9-10,12-14,16H2,1-2H3
InChIKeyMAHRJEXQIAWPPU-UHFFFAOYSA-N
XLogP2.17
TPSA113.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.63
LogP ≤ 52.17
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-(dimethylamino)-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-(dimethylamino)-2,3-dihydro-1H-inden-5-yl]imidazo[2,1-f][1,2,4]triazin-4-one (CID 155205641) is 3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-[2-(dimethylamino)-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-(dimethylamino)-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-(dimethylamino)-2,3-dihydro-1H-inden-5-yl]imidazo[2,1-f][1,2,4]triazin-4-one is CN(C)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-(dimethylamino)-2,3-dihydro-1H-inden-5-yl]imidazo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is MAHRJEXQIAWPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N8O3/c1-36(2)21-12-18-3-4-19(11-20(18)13-21)23-15-33-27-28(42)38(17-34-40(23)27)16-29(43)6-9-37(10-7-29)25(41)14-22(26(31)32)39-8-5-24(30)35-39/h3-5,8,11,15,17,21-22,26,43H,6-7,9-10,12-14,16H2,1-2H3.
What are the key properties of 3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-[2-(dimethylamino)-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-(dimethylamino)-2,3-dihydro-1H-inden-5-yl]imidazo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 598.63 g/mol, XLogP of 2.17, 8 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-(dimethylamino)-2,3-dihydro-1H-inden-5-yl]imidazo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 155205641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).