1-[(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methylpyrrolidin-2-yl]-2-(5-methyl-1H-pyrazol-3-yl)ethanone

C23H27N9O — CID 58277682

About 1-[(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methylpyrrolidin-2-yl]-2-(5-methyl-1H-pyrazol-3-yl)ethanone

1-[(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methylpyrrolidin-2-yl]-2-(5-methyl-1H-pyrazol-3-yl)ethanone (PubChem CID 58277682) has the molecular formula C23H27N9O and a molecular weight of 445.53 g/mol. Its IUPAC name is 1-[(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methylpyrrolidin-2-yl]-2-(5-methyl-1H-pyrazol-3-yl)ethanone.

Molecular Properties

• Compound Name: 1-[(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methylpyrrolidin-2-yl]-2-(5-methyl-1H-pyrazol-3-yl)ethanone
• PubChem CID: 58277682
• Molecular Formula: C23H27N9O
• Molecular Weight: 445.53 g/mol
• Exact Mass: 445.23
• IUPAC Name: 1-[(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methylpyrrolidin-2-yl]-2-(5-methyl-1H-pyrazol-3-yl)ethanone
• SMILES: Cc1cc(CC(=O)[C@]2(C)CCCN2c2nc(Nc3cc(C4CC4)[nH]n3)c3cccn3n2)n[nH]1
• InChI: InChI=1S/C23H27N9O/c1-14-11-16(27-26-14)12-19(33)23(2)8-4-9-31(23)22-25-21(18-5-3-10-32(18)30-22)24-20-13-17(28-29-20)15-6-7-15/h3,5,10-11,13,15H,4,6-9,12H2,1-2H3,(H,26,27)(H2,24,25,28,29,30)/t23-/m0/s1
• InChIKey: WMSUPHYHALOEED-QHCPKHFHSA-N
• XLogP: 3.28
• TPSA: 119.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.53
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methylpyrrolidin-2-yl]-2-(5-methyl-1H-pyrazol-3-yl)ethanone?

The IUPAC name of 1-[(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methylpyrrolidin-2-yl]-2-(5-methyl-1H-pyrazol-3-yl)ethanone (CID 58277682) is 1-[(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methylpyrrolidin-2-yl]-2-(5-methyl-1H-pyrazol-3-yl)ethanone.

What is the SMILES notation for 1-[(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methylpyrrolidin-2-yl]-2-(5-methyl-1H-pyrazol-3-yl)ethanone?

The canonical SMILES for 1-[(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methylpyrrolidin-2-yl]-2-(5-methyl-1H-pyrazol-3-yl)ethanone is Cc1cc(CC(=O)[C@]2(C)CCCN2c2nc(Nc3cc(C4CC4)[nH]n3)c3cccn3n2)n[nH]1.

What is the InChIKey of 1-[(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methylpyrrolidin-2-yl]-2-(5-methyl-1H-pyrazol-3-yl)ethanone?

The InChIKey is WMSUPHYHALOEED-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H27N9O/c1-14-11-16(27-26-14)12-19(33)23(2)8-4-9-31(23)22-25-21(18-5-3-10-32(18)30-22)24-20-13-17(28-29-20)15-6-7-15/h3,5,10-11,13,15H,4,6-9,12H2,1-2H3,(H,26,27)(H2,24,25,28,29,30)/t23-/m0/s1.

What are the key properties of 1-[(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methylpyrrolidin-2-yl]-2-(5-methyl-1H-pyrazol-3-yl)ethanone?

1-[(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methylpyrrolidin-2-yl]-2-(5-methyl-1H-pyrazol-3-yl)ethanone has a molecular weight of 445.53 g/mol, XLogP of 3.28, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methylpyrrolidin-2-yl]-2-(5-methyl-1H-pyrazol-3-yl)ethanone is sourced from PubChem (CID 58277682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).