1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-fluorophenyl]-3,3-dimethyl-4-(2-methylsulfonylacetyl)piperazin-2-one

C21H22ClFN6O4S — CID 130362896

IUPAC1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-fluorophenyl]-3,3-dimethyl-4-(2-methylsulfonylacetyl)piperazin-2-one
SMILESCC1(C)C(=O)N(c2cc(-c3cc(Cl)c4c(N)ncnn34)ccc2F)CCN1C(=O)CS(C)(=O)=O
InChIInChI=1S/C21H22ClFN6O4S/c1-21(2)20(31)27(6-7-28(21)17(30)10-34(3,32)33)16-8-12(4-5-14(16)23)15-9-13(22)18-19(24)25-11-26-29(15)18/h4-5,8-9,11H,6-7,10H2,1-3H3,(H2,24,25,26)
InChIKeyOLWQTTPBTQVFNJ-UHFFFAOYSA-N
MW508.96 g/mol
LogP1.77
Rot. Bonds4

About 1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-fluorophenyl]-3,3-dimethyl-4-(2-methylsulfonylacetyl)piperazin-2-one

1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-fluorophenyl]-3,3-dimethyl-4-(2-methylsulfonylacetyl)piperazin-2-one (PubChem CID 130362896) has the molecular formula C21H22ClFN6O4S and a molecular weight of 508.96 g/mol. Its IUPAC name is 1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-fluorophenyl]-3,3-dimethyl-4-(2-methylsulfonylacetyl)piperazin-2-one.

Molecular Properties

Compound Name1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-fluorophenyl]-3,3-dimethyl-4-(2-methylsulfonylacetyl)piperazin-2-one
PubChem CID130362896
Molecular FormulaC21H22ClFN6O4S
Molecular Weight508.96 g/mol
Exact Mass508.11
IUPAC Name1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-fluorophenyl]-3,3-dimethyl-4-(2-methylsulfonylacetyl)piperazin-2-one
SMILESCC1(C)C(=O)N(c2cc(-c3cc(Cl)c4c(N)ncnn34)ccc2F)CCN1C(=O)CS(C)(=O)=O
InChIInChI=1S/C21H22ClFN6O4S/c1-21(2)20(31)27(6-7-28(21)17(30)10-34(3,32)33)16-8-12(4-5-14(16)23)15-9-13(22)18-19(24)25-11-26-29(15)18/h4-5,8-9,11H,6-7,10H2,1-3H3,(H2,24,25,26)
InChIKeyOLWQTTPBTQVFNJ-UHFFFAOYSA-N
XLogP1.77
TPSA130.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.96
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-fluorophenyl]-3,3-dimethyl-4-(2-methylsulfonylacetyl)piperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-fluorophenyl]-3,3-dimethyl-4-(2-methylsulfonylacetyl)piperazin-2-one?
The IUPAC name of 1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-fluorophenyl]-3,3-dimethyl-4-(2-methylsulfonylacetyl)piperazin-2-one (CID 130362896) is 1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-fluorophenyl]-3,3-dimethyl-4-(2-methylsulfonylacetyl)piperazin-2-one.
What is the SMILES notation for 1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-fluorophenyl]-3,3-dimethyl-4-(2-methylsulfonylacetyl)piperazin-2-one?
The canonical SMILES for 1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-fluorophenyl]-3,3-dimethyl-4-(2-methylsulfonylacetyl)piperazin-2-one is CC1(C)C(=O)N(c2cc(-c3cc(Cl)c4c(N)ncnn34)ccc2F)CCN1C(=O)CS(C)(=O)=O.
What is the InChIKey of 1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-fluorophenyl]-3,3-dimethyl-4-(2-methylsulfonylacetyl)piperazin-2-one?
The InChIKey is OLWQTTPBTQVFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN6O4S/c1-21(2)20(31)27(6-7-28(21)17(30)10-34(3,32)33)16-8-12(4-5-14(16)23)15-9-13(22)18-19(24)25-11-26-29(15)18/h4-5,8-9,11H,6-7,10H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-fluorophenyl]-3,3-dimethyl-4-(2-methylsulfonylacetyl)piperazin-2-one?
1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-fluorophenyl]-3,3-dimethyl-4-(2-methylsulfonylacetyl)piperazin-2-one has a molecular weight of 508.96 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-fluorophenyl]-3,3-dimethyl-4-(2-methylsulfonylacetyl)piperazin-2-one is sourced from PubChem (CID 130362896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).