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

C26H29ClN8O — CID 58532782

IUPAC[1-(4-chlorophenyl)cyclopentyl]-[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)CCCC4)CC3)nn3cccc23)n[nH]1
InChIInChI=1S/C26H29ClN8O/c1-18-17-22(31-30-18)28-23-21-5-4-12-35(21)32-25(29-23)34-15-13-33(14-16-34)24(36)26(10-2-3-11-26)19-6-8-20(27)9-7-19/h4-9,12,17H,2-3,10-11,13-16H2,1H3,(H2,28,29,30,31,32)
InChIKeyUBZMSSSYAVFKIT-UHFFFAOYSA-N
MW505.03 g/mol
LogP4.32
Rot. Bonds5

About [1-(4-chlorophenyl)cyclopentyl]-[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)cyclopentyl]-[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 58532782) has the molecular formula C26H29ClN8O and a molecular weight of 505.03 g/mol. Its IUPAC name is [1-(4-chlorophenyl)cyclopentyl]-[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)cyclopentyl]-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone
PubChem CID58532782
Molecular FormulaC26H29ClN8O
Molecular Weight505.03 g/mol
Exact Mass504.22
IUPAC Name[1-(4-chlorophenyl)cyclopentyl]-[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)CCCC4)CC3)nn3cccc23)n[nH]1
InChIInChI=1S/C26H29ClN8O/c1-18-17-22(31-30-18)28-23-21-5-4-12-35(21)32-25(29-23)34-15-13-33(14-16-34)24(36)26(10-2-3-11-26)19-6-8-20(27)9-7-19/h4-9,12,17H,2-3,10-11,13-16H2,1H3,(H2,28,29,30,31,32)
InChIKeyUBZMSSSYAVFKIT-UHFFFAOYSA-N
XLogP4.32
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.03
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [1-(4-chlorophenyl)cyclopentyl]-[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)cyclopentyl]-[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)cyclopentyl]-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone (CID 58532782) is [1-(4-chlorophenyl)cyclopentyl]-[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)cyclopentyl]-[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)cyclopentyl]-[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)CCCC4)CC3)nn3cccc23)n[nH]1.
What is the InChIKey of [1-(4-chlorophenyl)cyclopentyl]-[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 UBZMSSSYAVFKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN8O/c1-18-17-22(31-30-18)28-23-21-5-4-12-35(21)32-25(29-23)34-15-13-33(14-16-34)24(36)26(10-2-3-11-26)19-6-8-20(27)9-7-19/h4-9,12,17H,2-3,10-11,13-16H2,1H3,(H2,28,29,30,31,32).
What are the key properties of [1-(4-chlorophenyl)cyclopentyl]-[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)cyclopentyl]-[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 505.03 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)cyclopentyl]-[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 58532782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).