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-piperidin-3-ylethanone

C24H32N8O — CID 58277678

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-piperidin-3-ylethanone

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-piperidin-3-ylethanone (PubChem CID 58277678) has the molecular formula C24H32N8O and a molecular weight of 448.58 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-piperidin-3-ylethanone.

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-piperidin-3-ylethanone
• PubChem CID: 58277678
• Molecular Formula: C24H32N8O
• Molecular Weight: 448.58 g/mol
• Exact Mass: 448.27
• 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-piperidin-3-ylethanone
• SMILES: C[C@@]1(C(=O)CC2CCCNC2)CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1
• InChI: InChI=1S/C24H32N8O/c1-24(20(33)13-16-5-2-10-25-15-16)9-4-11-31(24)23-27-22(19-6-3-12-32(19)30-23)26-21-14-18(28-29-21)17-7-8-17/h3,6,12,14,16-17,25H,2,4-5,7-11,13,15H2,1H3,(H2,26,27,28,29,30)/t16?,24-/m0/s1
• InChIKey: SEQCFUDKOSPYOW-ODOSRFNGSA-N
• XLogP: 3.39
• TPSA: 103.24 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	448.58
LogP ≤ 5	3.39
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-piperidin-3-ylethanone?

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-piperidin-3-ylethanone (CID 58277678) 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-piperidin-3-ylethanone.

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-piperidin-3-ylethanone?

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-piperidin-3-ylethanone is C[C@@]1(C(=O)CC2CCCNC2)CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1.

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-piperidin-3-ylethanone?

The InChIKey is SEQCFUDKOSPYOW-ODOSRFNGSA-N. The full InChI is InChI=1S/C24H32N8O/c1-24(20(33)13-16-5-2-10-25-15-16)9-4-11-31(24)23-27-22(19-6-3-12-32(19)30-23)26-21-14-18(28-29-21)17-7-8-17/h3,6,12,14,16-17,25H,2,4-5,7-11,13,15H2,1H3,(H2,26,27,28,29,30)/t16?,24-/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-piperidin-3-ylethanone?

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-piperidin-3-ylethanone has a molecular weight of 448.58 g/mol, XLogP of 3.39, 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-piperidin-3-ylethanone is sourced from PubChem (CID 58277678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).