4-acetyl-1-[3-[4-amino-5-(3-methylimidazo[4,5-b]pyridin-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one

C27H26FN9O2 — CID 130363244

IUPAC4-acetyl-1-[3-[4-amino-5-(3-methylimidazo[4,5-b]pyridin-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one
SMILESCC(=O)N1CCN(c2cccc(-c3cc(-c4cnc5c(c4)ncn5C)c4c(N)ncnn34)c2F)C(=O)C1(C)C
InChIInChI=1S/C27H26FN9O2/c1-15(38)36-9-8-35(26(39)27(36,2)3)20-7-5-6-17(22(20)28)21-11-18(23-24(29)31-13-33-37(21)23)16-10-19-25(30-12-16)34(4)14-32-19/h5-7,10-14H,8-9H2,1-4H3,(H2,29,31,33)
InChIKeyFXLJAVYZEDCQND-UHFFFAOYSA-N
MW527.56 g/mol
LogP3.04
Rot. Bonds3

About 4-acetyl-1-[3-[4-amino-5-(3-methylimidazo[4,5-b]pyridin-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one

4-acetyl-1-[3-[4-amino-5-(3-methylimidazo[4,5-b]pyridin-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one (PubChem CID 130363244) has the molecular formula C27H26FN9O2 and a molecular weight of 527.56 g/mol. Its IUPAC name is 4-acetyl-1-[3-[4-amino-5-(3-methylimidazo[4,5-b]pyridin-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-acetyl-1-[3-[4-amino-5-(3-methylimidazo[4,5-b]pyridin-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one
PubChem CID130363244
Molecular FormulaC27H26FN9O2
Molecular Weight527.56 g/mol
Exact Mass527.22
IUPAC Name4-acetyl-1-[3-[4-amino-5-(3-methylimidazo[4,5-b]pyridin-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one
SMILESCC(=O)N1CCN(c2cccc(-c3cc(-c4cnc5c(c4)ncn5C)c4c(N)ncnn34)c2F)C(=O)C1(C)C
InChIInChI=1S/C27H26FN9O2/c1-15(38)36-9-8-35(26(39)27(36,2)3)20-7-5-6-17(22(20)28)21-11-18(23-24(29)31-13-33-37(21)23)16-10-19-25(30-12-16)34(4)14-32-19/h5-7,10-14H,8-9H2,1-4H3,(H2,29,31,33)
InChIKeyFXLJAVYZEDCQND-UHFFFAOYSA-N
XLogP3.04
TPSA127.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.56
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-acetyl-1-[3-[4-amino-5-(3-methylimidazo[4,5-b]pyridin-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-[3-[4-amino-5-(3-methylimidazo[4,5-b]pyridin-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-acetyl-1-[3-[4-amino-5-(3-methylimidazo[4,5-b]pyridin-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one (CID 130363244) is 4-acetyl-1-[3-[4-amino-5-(3-methylimidazo[4,5-b]pyridin-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-acetyl-1-[3-[4-amino-5-(3-methylimidazo[4,5-b]pyridin-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-acetyl-1-[3-[4-amino-5-(3-methylimidazo[4,5-b]pyridin-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one is CC(=O)N1CCN(c2cccc(-c3cc(-c4cnc5c(c4)ncn5C)c4c(N)ncnn34)c2F)C(=O)C1(C)C.
What is the InChIKey of 4-acetyl-1-[3-[4-amino-5-(3-methylimidazo[4,5-b]pyridin-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one?
The InChIKey is FXLJAVYZEDCQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN9O2/c1-15(38)36-9-8-35(26(39)27(36,2)3)20-7-5-6-17(22(20)28)21-11-18(23-24(29)31-13-33-37(21)23)16-10-19-25(30-12-16)34(4)14-32-19/h5-7,10-14H,8-9H2,1-4H3,(H2,29,31,33).
What are the key properties of 4-acetyl-1-[3-[4-amino-5-(3-methylimidazo[4,5-b]pyridin-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one?
4-acetyl-1-[3-[4-amino-5-(3-methylimidazo[4,5-b]pyridin-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 527.56 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1-[3-[4-amino-5-(3-methylimidazo[4,5-b]pyridin-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 130363244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).