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

C25H27F3N8O3 — CID 155205662

IUPAC7-[4-(aminomethyl)phenyl]-3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]imidazo[2,1-f][1,2,4]triazin-4-one
SMILESNCc1ccc(-c2cnc3c(=O)n(CC4(O)CCN(C(=O)CC(C(F)F)n5ccc(F)n5)CC4)cnn23)cc1
InChIInChI=1S/C25H27F3N8O3/c26-20-5-8-35(32-20)18(22(27)28)11-21(37)33-9-6-25(39,7-10-33)14-34-15-31-36-19(13-30-23(36)24(34)38)17-3-1-16(12-29)2-4-17/h1-5,8,13,15,18,22,39H,6-7,9-12,14,29H2
InChIKeyIVWHIRLHTRCESL-UHFFFAOYSA-N
MW544.54 g/mol
LogP1.60
Rot. Bonds8

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

7-[4-(aminomethyl)phenyl]-3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]imidazo[2,1-f][1,2,4]triazin-4-one (PubChem CID 155205662) has the molecular formula C25H27F3N8O3 and a molecular weight of 544.54 g/mol. Its IUPAC name is 7-[4-(aminomethyl)phenyl]-3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]imidazo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-[4-(aminomethyl)phenyl]-3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]imidazo[2,1-f][1,2,4]triazin-4-one
PubChem CID155205662
Molecular FormulaC25H27F3N8O3
Molecular Weight544.54 g/mol
Exact Mass544.22
IUPAC Name7-[4-(aminomethyl)phenyl]-3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]imidazo[2,1-f][1,2,4]triazin-4-one
SMILESNCc1ccc(-c2cnc3c(=O)n(CC4(O)CCN(C(=O)CC(C(F)F)n5ccc(F)n5)CC4)cnn23)cc1
InChIInChI=1S/C25H27F3N8O3/c26-20-5-8-35(32-20)18(22(27)28)11-21(37)33-9-6-25(39,7-10-33)14-34-15-31-36-19(13-30-23(36)24(34)38)17-3-1-16(12-29)2-4-17/h1-5,8,13,15,18,22,39H,6-7,9-12,14,29H2
InChIKeyIVWHIRLHTRCESL-UHFFFAOYSA-N
XLogP1.60
TPSA136.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.54
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 7-[4-(aminomethyl)phenyl]-3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]imidazo[2,1-f][1,2,4]triazin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(aminomethyl)phenyl]-3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]imidazo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 7-[4-(aminomethyl)phenyl]-3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]imidazo[2,1-f][1,2,4]triazin-4-one (CID 155205662) is 7-[4-(aminomethyl)phenyl]-3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]imidazo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 7-[4-(aminomethyl)phenyl]-3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]imidazo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 7-[4-(aminomethyl)phenyl]-3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]imidazo[2,1-f][1,2,4]triazin-4-one is NCc1ccc(-c2cnc3c(=O)n(CC4(O)CCN(C(=O)CC(C(F)F)n5ccc(F)n5)CC4)cnn23)cc1.
What is the InChIKey of 7-[4-(aminomethyl)phenyl]-3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]imidazo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is IVWHIRLHTRCESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N8O3/c26-20-5-8-35(32-20)18(22(27)28)11-21(37)33-9-6-25(39,7-10-33)14-34-15-31-36-19(13-30-23(36)24(34)38)17-3-1-16(12-29)2-4-17/h1-5,8,13,15,18,22,39H,6-7,9-12,14,29H2.
What are the key properties of 7-[4-(aminomethyl)phenyl]-3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]imidazo[2,1-f][1,2,4]triazin-4-one?
7-[4-(aminomethyl)phenyl]-3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]imidazo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 544.54 g/mol, XLogP of 1.60, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(aminomethyl)phenyl]-3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]imidazo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 155205662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).