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

C23H23N9O — CID 58532843

IUPAC4-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-oxoethyl]benzonitrile
SMILESCc1cc(Nc2nc(N3CCN(C(=O)Cc4ccc(C#N)cc4)CC3)nn3cccc23)n[nH]1
InChIInChI=1S/C23H23N9O/c1-16-13-20(28-27-16)25-22-19-3-2-8-32(19)29-23(26-22)31-11-9-30(10-12-31)21(33)14-17-4-6-18(15-24)7-5-17/h2-8,13H,9-12,14H2,1H3,(H2,25,26,27,28,29)
InChIKeyHTCGKJDKEICMTP-UHFFFAOYSA-N
MW441.50 g/mol
LogP2.27
Rot. Bonds5

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

4-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-oxoethyl]benzonitrile (PubChem CID 58532843) has the molecular formula C23H23N9O and a molecular weight of 441.50 g/mol. Its IUPAC name is 4-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-oxoethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-oxoethyl]benzonitrile
PubChem CID58532843
Molecular FormulaC23H23N9O
Molecular Weight441.50 g/mol
Exact Mass441.20
IUPAC Name4-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-oxoethyl]benzonitrile
SMILESCc1cc(Nc2nc(N3CCN(C(=O)Cc4ccc(C#N)cc4)CC3)nn3cccc23)n[nH]1
InChIInChI=1S/C23H23N9O/c1-16-13-20(28-27-16)25-22-19-3-2-8-32(19)29-23(26-22)31-11-9-30(10-12-31)21(33)14-17-4-6-18(15-24)7-5-17/h2-8,13H,9-12,14H2,1H3,(H2,25,26,27,28,29)
InChIKeyHTCGKJDKEICMTP-UHFFFAOYSA-N
XLogP2.27
TPSA118.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-oxoethyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-oxoethyl]benzonitrile?
The IUPAC name of 4-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-oxoethyl]benzonitrile (CID 58532843) is 4-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-oxoethyl]benzonitrile.
What is the SMILES notation for 4-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-oxoethyl]benzonitrile?
The canonical SMILES for 4-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-oxoethyl]benzonitrile is Cc1cc(Nc2nc(N3CCN(C(=O)Cc4ccc(C#N)cc4)CC3)nn3cccc23)n[nH]1.
What is the InChIKey of 4-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-oxoethyl]benzonitrile?
The InChIKey is HTCGKJDKEICMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N9O/c1-16-13-20(28-27-16)25-22-19-3-2-8-32(19)29-23(26-22)31-11-9-30(10-12-31)21(33)14-17-4-6-18(15-24)7-5-17/h2-8,13H,9-12,14H2,1H3,(H2,25,26,27,28,29).
What are the key properties of 4-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-oxoethyl]benzonitrile?
4-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-oxoethyl]benzonitrile has a molecular weight of 441.50 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-oxoethyl]benzonitrile is sourced from PubChem (CID 58532843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).