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

C27H31ClN8O — CID 58532700

IUPAC[1-(4-chlorophenyl)cyclohexyl]-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone
SMILESCc1cc(Nc2nc(N3CCN(C(=O)C4(c5ccc(Cl)cc5)CCCCC4)CC3)nn3cccc23)n[nH]1
InChIInChI=1S/C27H31ClN8O/c1-19-18-23(32-31-19)29-24-22-6-5-13-36(22)33-26(30-24)35-16-14-34(15-17-35)25(37)27(11-3-2-4-12-27)20-7-9-21(28)10-8-20/h5-10,13,18H,2-4,11-12,14-17H2,1H3,(H2,29,30,31,32,33)
InChIKeyBBKMSQSAIOQTDF-UHFFFAOYSA-N
MW519.05 g/mol
LogP4.71
Rot. Bonds5

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

[1-(4-chlorophenyl)cyclohexyl]-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone (PubChem CID 58532700) has the molecular formula C27H31ClN8O and a molecular weight of 519.05 g/mol. Its IUPAC name is [1-(4-chlorophenyl)cyclohexyl]-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(4-chlorophenyl)cyclohexyl]-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone
PubChem CID58532700
Molecular FormulaC27H31ClN8O
Molecular Weight519.05 g/mol
Exact Mass518.23
IUPAC Name[1-(4-chlorophenyl)cyclohexyl]-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone
SMILESCc1cc(Nc2nc(N3CCN(C(=O)C4(c5ccc(Cl)cc5)CCCCC4)CC3)nn3cccc23)n[nH]1
InChIInChI=1S/C27H31ClN8O/c1-19-18-23(32-31-19)29-24-22-6-5-13-36(22)33-26(30-24)35-16-14-34(15-17-35)25(37)27(11-3-2-4-12-27)20-7-9-21(28)10-8-20/h5-10,13,18H,2-4,11-12,14-17H2,1H3,(H2,29,30,31,32,33)
InChIKeyBBKMSQSAIOQTDF-UHFFFAOYSA-N
XLogP4.71
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.05
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)cyclohexyl]-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone?
The IUPAC name of [1-(4-chlorophenyl)cyclohexyl]-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone (CID 58532700) is [1-(4-chlorophenyl)cyclohexyl]-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for [1-(4-chlorophenyl)cyclohexyl]-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for [1-(4-chlorophenyl)cyclohexyl]-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone is Cc1cc(Nc2nc(N3CCN(C(=O)C4(c5ccc(Cl)cc5)CCCCC4)CC3)nn3cccc23)n[nH]1.
What is the InChIKey of [1-(4-chlorophenyl)cyclohexyl]-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone?
The InChIKey is BBKMSQSAIOQTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN8O/c1-19-18-23(32-31-19)29-24-22-6-5-13-36(22)33-26(30-24)35-16-14-34(15-17-35)25(37)27(11-3-2-4-12-27)20-7-9-21(28)10-8-20/h5-10,13,18H,2-4,11-12,14-17H2,1H3,(H2,29,30,31,32,33).
What are the key properties of [1-(4-chlorophenyl)cyclohexyl]-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone?
[1-(4-chlorophenyl)cyclohexyl]-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone has a molecular weight of 519.05 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)cyclohexyl]-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 58532700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).