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

C23H26ClFN6O3 — CID 130363272

IUPAC1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-fluorophenyl]-4-(3-hydroxy-3-methylbutanoyl)-3,3-dimethylpiperazin-2-one
SMILESCC(C)(O)CC(=O)N1CCN(c2cc(-c3cc(Cl)c4c(N)ncnn34)ccc2F)C(=O)C1(C)C
InChIInChI=1S/C23H26ClFN6O3/c1-22(2,34)11-18(32)30-8-7-29(21(33)23(30,3)4)17-9-13(5-6-15(17)25)16-10-14(24)19-20(26)27-12-28-31(16)19/h5-6,9-10,12,34H,7-8,11H2,1-4H3,(H2,26,27,28)
InChIKeyYHZYORCDNWVOMK-UHFFFAOYSA-N
MW488.95 g/mol
LogP2.89
Rot. Bonds4

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

1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-fluorophenyl]-4-(3-hydroxy-3-methylbutanoyl)-3,3-dimethylpiperazin-2-one (PubChem CID 130363272) has the molecular formula C23H26ClFN6O3 and a molecular weight of 488.95 g/mol. Its IUPAC name is 1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-fluorophenyl]-4-(3-hydroxy-3-methylbutanoyl)-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-(3-hydroxy-3-methylbutanoyl)-3,3-dimethylpiperazin-2-one
PubChem CID130363272
Molecular FormulaC23H26ClFN6O3
Molecular Weight488.95 g/mol
Exact Mass488.17
IUPAC Name1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-fluorophenyl]-4-(3-hydroxy-3-methylbutanoyl)-3,3-dimethylpiperazin-2-one
SMILESCC(C)(O)CC(=O)N1CCN(c2cc(-c3cc(Cl)c4c(N)ncnn34)ccc2F)C(=O)C1(C)C
InChIInChI=1S/C23H26ClFN6O3/c1-22(2,34)11-18(32)30-8-7-29(21(33)23(30,3)4)17-9-13(5-6-15(17)25)16-10-14(24)19-20(26)27-12-28-31(16)19/h5-6,9-10,12,34H,7-8,11H2,1-4H3,(H2,26,27,28)
InChIKeyYHZYORCDNWVOMK-UHFFFAOYSA-N
XLogP2.89
TPSA117.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.95
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-fluorophenyl]-4-(3-hydroxy-3-methylbutanoyl)-3,3-dimethylpiperazin-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]-4-(3-hydroxy-3-methylbutanoyl)-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-(3-hydroxy-3-methylbutanoyl)-3,3-dimethylpiperazin-2-one (CID 130363272) is 1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-fluorophenyl]-4-(3-hydroxy-3-methylbutanoyl)-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-(3-hydroxy-3-methylbutanoyl)-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-(3-hydroxy-3-methylbutanoyl)-3,3-dimethylpiperazin-2-one is CC(C)(O)CC(=O)N1CCN(c2cc(-c3cc(Cl)c4c(N)ncnn34)ccc2F)C(=O)C1(C)C.
What is the InChIKey of 1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-fluorophenyl]-4-(3-hydroxy-3-methylbutanoyl)-3,3-dimethylpiperazin-2-one?
The InChIKey is YHZYORCDNWVOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN6O3/c1-22(2,34)11-18(32)30-8-7-29(21(33)23(30,3)4)17-9-13(5-6-15(17)25)16-10-14(24)19-20(26)27-12-28-31(16)19/h5-6,9-10,12,34H,7-8,11H2,1-4H3,(H2,26,27,28).
What are the key properties of 1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-fluorophenyl]-4-(3-hydroxy-3-methylbutanoyl)-3,3-dimethylpiperazin-2-one?
1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-fluorophenyl]-4-(3-hydroxy-3-methylbutanoyl)-3,3-dimethylpiperazin-2-one has a molecular weight of 488.95 g/mol, XLogP of 2.89, 4 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-(3-hydroxy-3-methylbutanoyl)-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 130363272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).