[1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazine-1-carbonyl]-2,3-dihydroinden-1-yl]carbamic acid

C25H27N9O3 — CID 67134121

About [1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazine-1-carbonyl]-2,3-dihydroinden-1-yl]carbamic acid

[1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazine-1-carbonyl]-2,3-dihydroinden-1-yl]carbamic acid (PubChem CID 67134121) has the molecular formula C25H27N9O3 and a molecular weight of 501.55 g/mol. Its IUPAC name is [1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazine-1-carbonyl]-2,3-dihydroinden-1-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazine-1-carbonyl]-2,3-dihydroinden-1-yl]carbamic acid
• PubChem CID: 67134121
• Molecular Formula: C25H27N9O3
• Molecular Weight: 501.55 g/mol
• Exact Mass: 501.22
• IUPAC Name: [1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazine-1-carbonyl]-2,3-dihydroinden-1-yl]carbamic acid
• SMILES: Cc1cc(Nc2nc(N3CCN(C(=O)C4(NC(=O)O)CCc5ccccc54)CC3)nn3cccc23)n[nH]1
• InChI: InChI=1S/C25H27N9O3/c1-16-15-20(30-29-16)26-21-19-7-4-10-34(19)31-23(27-21)33-13-11-32(12-14-33)22(35)25(28-24(36)37)9-8-17-5-2-3-6-18(17)25/h2-7,10,15,28H,8-9,11-14H2,1H3,(H,36,37)(H2,26,27,29,30,31)
• InChIKey: YPGXZZKTFFSFKQ-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 143.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.55
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazine-1-carbonyl]-2,3-dihydroinden-1-yl]carbamic acid?

The IUPAC name of [1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazine-1-carbonyl]-2,3-dihydroinden-1-yl]carbamic acid (CID 67134121) is [1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazine-1-carbonyl]-2,3-dihydroinden-1-yl]carbamic acid.

What is the SMILES notation for [1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazine-1-carbonyl]-2,3-dihydroinden-1-yl]carbamic acid?

The canonical SMILES for [1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazine-1-carbonyl]-2,3-dihydroinden-1-yl]carbamic acid is Cc1cc(Nc2nc(N3CCN(C(=O)C4(NC(=O)O)CCc5ccccc54)CC3)nn3cccc23)n[nH]1.

What is the InChIKey of [1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazine-1-carbonyl]-2,3-dihydroinden-1-yl]carbamic acid?

The InChIKey is YPGXZZKTFFSFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N9O3/c1-16-15-20(30-29-16)26-21-19-7-4-10-34(19)31-23(27-21)33-13-11-32(12-14-33)22(35)25(28-24(36)37)9-8-17-5-2-3-6-18(17)25/h2-7,10,15,28H,8-9,11-14H2,1H3,(H,36,37)(H2,26,27,29,30,31).

What are the key properties of [1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazine-1-carbonyl]-2,3-dihydroinden-1-yl]carbamic acid?

[1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazine-1-carbonyl]-2,3-dihydroinden-1-yl]carbamic acid has a molecular weight of 501.55 g/mol, XLogP of 2.26, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazine-1-carbonyl]-2,3-dihydroinden-1-yl]carbamic acid is sourced from PubChem (CID 67134121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).