1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-fluorophenyl]-4-(2-hydroxyacetyl)-3,3-dimethylpiperazin-2-one

C20H20ClFN6O3 — CID 130362989

IUPAC1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-fluorophenyl]-4-(2-hydroxyacetyl)-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)N(c2cc(-c3cc(Cl)c4c(N)ncnn34)ccc2F)CCN1C(=O)CO
InChIInChI=1S/C20H20ClFN6O3/c1-20(2)19(31)26(5-6-27(20)16(30)9-29)15-7-11(3-4-13(15)22)14-8-12(21)17-18(23)24-10-25-28(14)17/h3-4,7-8,10,29H,5-6,9H2,1-2H3,(H2,23,24,25)
InChIKeyYVEDASKLULIBDW-UHFFFAOYSA-N
MW446.87 g/mol
LogP1.72
Rot. Bonds3

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

1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-fluorophenyl]-4-(2-hydroxyacetyl)-3,3-dimethylpiperazin-2-one (PubChem CID 130362989) has the molecular formula C20H20ClFN6O3 and a molecular weight of 446.87 g/mol. Its IUPAC name is 1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-fluorophenyl]-4-(2-hydroxyacetyl)-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-fluorophenyl]-4-(2-hydroxyacetyl)-3,3-dimethylpiperazin-2-one
PubChem CID130362989
Molecular FormulaC20H20ClFN6O3
Molecular Weight446.87 g/mol
Exact Mass446.13
IUPAC Name1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-fluorophenyl]-4-(2-hydroxyacetyl)-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)N(c2cc(-c3cc(Cl)c4c(N)ncnn34)ccc2F)CCN1C(=O)CO
InChIInChI=1S/C20H20ClFN6O3/c1-20(2)19(31)26(5-6-27(20)16(30)9-29)15-7-11(3-4-13(15)22)14-8-12(21)17-18(23)24-10-25-28(14)17/h3-4,7-8,10,29H,5-6,9H2,1-2H3,(H2,23,24,25)
InChIKeyYVEDASKLULIBDW-UHFFFAOYSA-N
XLogP1.72
TPSA117.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.87
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one
CID 130363412
4-acetyl-1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(methoxymethyl)phenyl]-3,3-dimethylpiperazin-2-one
CID 130363149
4-acetyl-1-[5-[4-amino-5-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one
CID 130363124
4-acetyl-1-[5-(4-amino-5-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)phenyl]-3,3-dimethylpiperazin-2-one
CID 145068288
7-[3-(4-acetyl-2,2,3,3-tetradeuterio-5,5-dimethyl-6-oxopiperazin-1-yl)-4-fluorophenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile
CID 130363230
4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(difluoromethyl)phenyl]-3,3-dimethylpiperazin-2-one
CID 130362962
1-[5-[4-amino-5-[2-(1,1,1-trifluoropropan-2-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-4-(cyclopropanecarbonyl)-3,3-dimethylpiperazin-2-one
CID 130363087
1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-pyridinyl]-4-(cyclopropanecarbonyl)-3,3-dimethylpiperazin-2-one
CID 130362852
7-[3-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-methylphenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile
CID 130363530
2-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzamide
CID 130362994
4-acetyl-1-[5-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylphenyl]-3,3-dimethylpiperazin-2-one
CID 130363315
4-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[(6S)-3,3,6-trimethyl-4-(2-methylsulfonylacetyl)-2-oxopiperazin-1-yl]benzonitrile
CID 130363438

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]-4-(2-hydroxyacetyl)-3,3-dimethylpiperazin-2-one?
The IUPAC name of 1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-fluorophenyl]-4-(2-hydroxyacetyl)-3,3-dimethylpiperazin-2-one (CID 130362989) is 1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-fluorophenyl]-4-(2-hydroxyacetyl)-3,3-dimethylpiperazin-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]-4-(2-hydroxyacetyl)-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-fluorophenyl]-4-(2-hydroxyacetyl)-3,3-dimethylpiperazin-2-one is CC1(C)C(=O)N(c2cc(-c3cc(Cl)c4c(N)ncnn34)ccc2F)CCN1C(=O)CO.
What is the InChIKey of 1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-fluorophenyl]-4-(2-hydroxyacetyl)-3,3-dimethylpiperazin-2-one?
The InChIKey is YVEDASKLULIBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN6O3/c1-20(2)19(31)26(5-6-27(20)16(30)9-29)15-7-11(3-4-13(15)22)14-8-12(21)17-18(23)24-10-25-28(14)17/h3-4,7-8,10,29H,5-6,9H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-fluorophenyl]-4-(2-hydroxyacetyl)-3,3-dimethylpiperazin-2-one?
1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-fluorophenyl]-4-(2-hydroxyacetyl)-3,3-dimethylpiperazin-2-one has a molecular weight of 446.87 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 7 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]-4-(2-hydroxyacetyl)-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 130362989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).