3-[[1-[3-(3-chloropyrazol-1-yl)-4,4-difluorobutanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]imidazo[2,1-f][1,2,4]triazin-4-one

C28H31ClF2N8O3 — CID 155195758

IUPAC3-[[1-[3-(3-chloropyrazol-1-yl)-4,4-difluorobutanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]imidazo[2,1-f][1,2,4]triazin-4-one
SMILESCNC1Cc2ccc(-c3cnc4c(=O)n(CC5(O)CCN(C(=O)CC(C(F)F)n6ccc(Cl)n6)CC5)cnn34)cc2C1
InChIInChI=1S/C28H31ClF2N8O3/c1-32-20-11-17-2-3-18(10-19(17)12-20)22-14-33-26-27(41)37(16-34-39(22)26)15-28(42)5-8-36(9-6-28)24(40)13-21(25(30)31)38-7-4-23(29)35-38/h2-4,7,10,14,16,20-21,25,32,42H,5-6,8-9,11-13,15H2,1H3
InChIKeyKSRKNGNJDKCKFK-UHFFFAOYSA-N
MW601.06 g/mol
LogP2.34
Rot. Bonds8

About 3-[[1-[3-(3-chloropyrazol-1-yl)-4,4-difluorobutanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]imidazo[2,1-f][1,2,4]triazin-4-one

3-[[1-[3-(3-chloropyrazol-1-yl)-4,4-difluorobutanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]imidazo[2,1-f][1,2,4]triazin-4-one (PubChem CID 155195758) has the molecular formula C28H31ClF2N8O3 and a molecular weight of 601.06 g/mol. Its IUPAC name is 3-[[1-[3-(3-chloropyrazol-1-yl)-4,4-difluorobutanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]imidazo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-[[1-[3-(3-chloropyrazol-1-yl)-4,4-difluorobutanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]imidazo[2,1-f][1,2,4]triazin-4-one
PubChem CID155195758
Molecular FormulaC28H31ClF2N8O3
Molecular Weight601.06 g/mol
Exact Mass600.22
IUPAC Name3-[[1-[3-(3-chloropyrazol-1-yl)-4,4-difluorobutanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]imidazo[2,1-f][1,2,4]triazin-4-one
SMILESCNC1Cc2ccc(-c3cnc4c(=O)n(CC5(O)CCN(C(=O)CC(C(F)F)n6ccc(Cl)n6)CC5)cnn34)cc2C1
InChIInChI=1S/C28H31ClF2N8O3/c1-32-20-11-17-2-3-18(10-19(17)12-20)22-14-33-26-27(41)37(16-34-39(22)26)15-28(42)5-8-36(9-6-28)24(40)13-21(25(30)31)38-7-4-23(29)35-38/h2-4,7,10,14,16,20-21,25,32,42H,5-6,8-9,11-13,15H2,1H3
InChIKeyKSRKNGNJDKCKFK-UHFFFAOYSA-N
XLogP2.34
TPSA122.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.06
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[3-(3-chloropyrazol-1-yl)-4,4-difluorobutanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]imidazo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 3-[[1-[3-(3-chloropyrazol-1-yl)-4,4-difluorobutanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]imidazo[2,1-f][1,2,4]triazin-4-one (CID 155195758) is 3-[[1-[3-(3-chloropyrazol-1-yl)-4,4-difluorobutanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-[2-(methylamino)-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-[3-(3-chloropyrazol-1-yl)-4,4-difluorobutanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]imidazo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 3-[[1-[3-(3-chloropyrazol-1-yl)-4,4-difluorobutanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]imidazo[2,1-f][1,2,4]triazin-4-one is CNC1Cc2ccc(-c3cnc4c(=O)n(CC5(O)CCN(C(=O)CC(C(F)F)n6ccc(Cl)n6)CC5)cnn34)cc2C1.
What is the InChIKey of 3-[[1-[3-(3-chloropyrazol-1-yl)-4,4-difluorobutanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]imidazo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is KSRKNGNJDKCKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClF2N8O3/c1-32-20-11-17-2-3-18(10-19(17)12-20)22-14-33-26-27(41)37(16-34-39(22)26)15-28(42)5-8-36(9-6-28)24(40)13-21(25(30)31)38-7-4-23(29)35-38/h2-4,7,10,14,16,20-21,25,32,42H,5-6,8-9,11-13,15H2,1H3.
What are the key properties of 3-[[1-[3-(3-chloropyrazol-1-yl)-4,4-difluorobutanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]imidazo[2,1-f][1,2,4]triazin-4-one?
3-[[1-[3-(3-chloropyrazol-1-yl)-4,4-difluorobutanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]imidazo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 601.06 g/mol, XLogP of 2.34, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[3-(3-chloropyrazol-1-yl)-4,4-difluorobutanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]imidazo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 155195758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).