7-[7-chloro-2-(methylamino)-2,3-dihydro-1H-inden-5-yl]-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

C28H30ClF3N8O3 — CID 155195746

IUPAC7-[7-chloro-2-(methylamino)-2,3-dihydro-1H-inden-5-yl]-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
SMILESCNC1Cc2cc(-c3cnc4c(=O)n(CC5(O)CCN(C(=O)CC(C(F)F)n6ccc(F)n6)CC5)cnn34)cc(Cl)c2C1
InChIInChI=1S/C28H30ClF3N8O3/c1-33-18-9-16-8-17(10-20(29)19(16)11-18)22-13-34-26-27(42)38(15-35-40(22)26)14-28(43)3-6-37(7-4-28)24(41)12-21(25(31)32)39-5-2-23(30)36-39/h2,5,8,10,13,15,18,21,25,33,43H,3-4,6-7,9,11-12,14H2,1H3
InChIKeyFQCKSYMBSZGBER-UHFFFAOYSA-N
MW619.05 g/mol
LogP2.48
Rot. Bonds8

About 7-[7-chloro-2-(methylamino)-2,3-dihydro-1H-inden-5-yl]-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-[7-chloro-2-(methylamino)-2,3-dihydro-1H-inden-5-yl]-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 155195746) has the molecular formula C28H30ClF3N8O3 and a molecular weight of 619.05 g/mol. Its IUPAC name is 7-[7-chloro-2-(methylamino)-2,3-dihydro-1H-inden-5-yl]-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-[7-chloro-2-(methylamino)-2,3-dihydro-1H-inden-5-yl]-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 CID155195746
Molecular FormulaC28H30ClF3N8O3
Molecular Weight619.05 g/mol
Exact Mass618.21
IUPAC Name7-[7-chloro-2-(methylamino)-2,3-dihydro-1H-inden-5-yl]-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
SMILESCNC1Cc2cc(-c3cnc4c(=O)n(CC5(O)CCN(C(=O)CC(C(F)F)n6ccc(F)n6)CC5)cnn34)cc(Cl)c2C1
InChIInChI=1S/C28H30ClF3N8O3/c1-33-18-9-16-8-17(10-20(29)19(16)11-18)22-13-34-26-27(42)38(15-35-40(22)26)14-28(43)3-6-37(7-4-28)24(41)12-21(25(31)32)39-5-2-23(30)36-39/h2,5,8,10,13,15,18,21,25,33,43H,3-4,6-7,9,11-12,14H2,1H3
InChIKeyFQCKSYMBSZGBER-UHFFFAOYSA-N
XLogP2.48
TPSA122.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.05
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 7-[7-chloro-2-(methylamino)-2,3-dihydro-1H-inden-5-yl]-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-[7-chloro-2-(methylamino)-2,3-dihydro-1H-inden-5-yl]-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-[7-chloro-2-(methylamino)-2,3-dihydro-1H-inden-5-yl]-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 155195746) is 7-[7-chloro-2-(methylamino)-2,3-dihydro-1H-inden-5-yl]-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-[7-chloro-2-(methylamino)-2,3-dihydro-1H-inden-5-yl]-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-[7-chloro-2-(methylamino)-2,3-dihydro-1H-inden-5-yl]-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 CNC1Cc2cc(-c3cnc4c(=O)n(CC5(O)CCN(C(=O)CC(C(F)F)n6ccc(F)n6)CC5)cnn34)cc(Cl)c2C1.
What is the InChIKey of 7-[7-chloro-2-(methylamino)-2,3-dihydro-1H-inden-5-yl]-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 FQCKSYMBSZGBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClF3N8O3/c1-33-18-9-16-8-17(10-20(29)19(16)11-18)22-13-34-26-27(42)38(15-35-40(22)26)14-28(43)3-6-37(7-4-28)24(41)12-21(25(31)32)39-5-2-23(30)36-39/h2,5,8,10,13,15,18,21,25,33,43H,3-4,6-7,9,11-12,14H2,1H3.
What are the key properties of 7-[7-chloro-2-(methylamino)-2,3-dihydro-1H-inden-5-yl]-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-[7-chloro-2-(methylamino)-2,3-dihydro-1H-inden-5-yl]-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 619.05 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[7-chloro-2-(methylamino)-2,3-dihydro-1H-inden-5-yl]-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 155195746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).