N-[3-chloro-2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazine-1-carbonyl]phenyl]acetamide

C23H24ClN9O2 — CID 58532772

About N-[3-chloro-2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazine-1-carbonyl]phenyl]acetamide

N-[3-chloro-2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazine-1-carbonyl]phenyl]acetamide (PubChem CID 58532772) has the molecular formula C23H24ClN9O2 and a molecular weight of 493.96 g/mol. Its IUPAC name is N-[3-chloro-2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazine-1-carbonyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[3-chloro-2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazine-1-carbonyl]phenyl]acetamide
• PubChem CID: 58532772
• Molecular Formula: C23H24ClN9O2
• Molecular Weight: 493.96 g/mol
• Exact Mass: 493.17
• IUPAC Name: N-[3-chloro-2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazine-1-carbonyl]phenyl]acetamide
• SMILES: CC(=O)Nc1cccc(Cl)c1C(=O)N1CCN(c2nc(Nc3cc(C)[nH]n3)c3cccn3n2)CC1
• InChI: InChI=1S/C23H24ClN9O2/c1-14-13-19(29-28-14)26-21-18-7-4-8-33(18)30-23(27-21)32-11-9-31(10-12-32)22(35)20-16(24)5-3-6-17(20)25-15(2)34/h3-8,13H,9-12H2,1-2H3,(H,25,34)(H2,26,27,28,29,30)
• InChIKey: RXRULAQEOUCKCG-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 123.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.96
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[3-chloro-2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazine-1-carbonyl]phenyl]acetamide (CID 58532772) is N-[3-chloro-2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazine-1-carbonyl]phenyl]acetamide.

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

The canonical SMILES for N-[3-chloro-2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazine-1-carbonyl]phenyl]acetamide is CC(=O)Nc1cccc(Cl)c1C(=O)N1CCN(c2nc(Nc3cc(C)[nH]n3)c3cccn3n2)CC1.

What is the InChIKey of N-[3-chloro-2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazine-1-carbonyl]phenyl]acetamide?

The InChIKey is RXRULAQEOUCKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN9O2/c1-14-13-19(29-28-14)26-21-18-7-4-8-33(18)30-23(27-21)32-11-9-31(10-12-32)22(35)20-16(24)5-3-6-17(20)25-15(2)34/h3-8,13H,9-12H2,1-2H3,(H,25,34)(H2,26,27,28,29,30).

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

N-[3-chloro-2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazine-1-carbonyl]phenyl]acetamide has a molecular weight of 493.96 g/mol, XLogP of 3.08, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazine-1-carbonyl]phenyl]acetamide is sourced from PubChem (CID 58532772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).