2-(4-chlorophenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]propan-1-one

C23H25ClN8O — CID 58532699

IUPAC2-(4-chlorophenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]propan-1-one
SMILESCc1cc(Nc2nc(N3CCN(C(=O)C(C)c4ccc(Cl)cc4)CC3)nn3cccc23)n[nH]1
InChIInChI=1S/C23H25ClN8O/c1-15-14-20(28-27-15)25-21-19-4-3-9-32(19)29-23(26-21)31-12-10-30(11-13-31)22(33)16(2)17-5-7-18(24)8-6-17/h3-9,14,16H,10-13H2,1-2H3,(H2,25,26,27,28,29)
InChIKeyICBMDWBKXLQXLJ-UHFFFAOYSA-N
MW464.96 g/mol
LogP3.61
Rot. Bonds5

About 2-(4-chlorophenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]propan-1-one

2-(4-chlorophenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]propan-1-one (PubChem CID 58532699) has the molecular formula C23H25ClN8O and a molecular weight of 464.96 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]propan-1-one
PubChem CID58532699
Molecular FormulaC23H25ClN8O
Molecular Weight464.96 g/mol
Exact Mass464.18
IUPAC Name2-(4-chlorophenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]propan-1-one
SMILESCc1cc(Nc2nc(N3CCN(C(=O)C(C)c4ccc(Cl)cc4)CC3)nn3cccc23)n[nH]1
InChIInChI=1S/C23H25ClN8O/c1-15-14-20(28-27-15)25-21-19-4-3-9-32(19)29-23(26-21)31-12-10-30(11-13-31)22(33)16(2)17-5-7-18(24)8-6-17/h3-9,14,16H,10-13H2,1-2H3,(H2,25,26,27,28,29)
InChIKeyICBMDWBKXLQXLJ-UHFFFAOYSA-N
XLogP3.61
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.96
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]propan-1-one?
The IUPAC name of 2-(4-chlorophenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]propan-1-one (CID 58532699) is 2-(4-chlorophenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-(4-chlorophenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-(4-chlorophenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]propan-1-one is Cc1cc(Nc2nc(N3CCN(C(=O)C(C)c4ccc(Cl)cc4)CC3)nn3cccc23)n[nH]1.
What is the InChIKey of 2-(4-chlorophenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]propan-1-one?
The InChIKey is ICBMDWBKXLQXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN8O/c1-15-14-20(28-27-15)25-21-19-4-3-9-32(19)29-23(26-21)31-12-10-30(11-13-31)22(33)16(2)17-5-7-18(24)8-6-17/h3-9,14,16H,10-13H2,1-2H3,(H2,25,26,27,28,29).
What are the key properties of 2-(4-chlorophenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]propan-1-one?
2-(4-chlorophenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]propan-1-one has a molecular weight of 464.96 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 58532699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).