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-(2,6-dichloro-3-pyridinyl)ethanone

C24H24Cl2N8O — CID 58277607

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-(2,6-dichloro-3-pyridinyl)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-(2,6-dichloro-3-pyridinyl)ethanone (PubChem CID 58277607) has the molecular formula C24H24Cl2N8O and a molecular weight of 511.42 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-(2,6-dichloro-3-pyridinyl)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-(2,6-dichloro-3-pyridinyl)ethanone
• PubChem CID: 58277607
• Molecular Formula: C24H24Cl2N8O
• Molecular Weight: 511.42 g/mol
• Exact Mass: 510.15
• 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-(2,6-dichloro-3-pyridinyl)ethanone
• SMILES: C[C@@]1(C(=O)Cc2ccc(Cl)nc2Cl)CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1
• InChI: InChI=1S/C24H24Cl2N8O/c1-24(18(35)12-15-7-8-19(25)27-21(15)26)9-3-10-33(24)23-29-22(17-4-2-11-34(17)32-23)28-20-13-16(30-31-20)14-5-6-14/h2,4,7-8,11,13-14H,3,5-6,9-10,12H2,1H3,(H2,28,29,30,31,32)/t24-/m0/s1
• InChIKey: VROMDYCAKNQLGO-DEOSSOPVSA-N
• XLogP: 4.95
• TPSA: 104.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.42
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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-(2,6-dichloro-3-pyridinyl)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-(2,6-dichloro-3-pyridinyl)ethanone (CID 58277607) 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-(2,6-dichloro-3-pyridinyl)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-(2,6-dichloro-3-pyridinyl)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-(2,6-dichloro-3-pyridinyl)ethanone is C[C@@]1(C(=O)Cc2ccc(Cl)nc2Cl)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-(2,6-dichloro-3-pyridinyl)ethanone?

The InChIKey is VROMDYCAKNQLGO-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H24Cl2N8O/c1-24(18(35)12-15-7-8-19(25)27-21(15)26)9-3-10-33(24)23-29-22(17-4-2-11-34(17)32-23)28-20-13-16(30-31-20)14-5-6-14/h2,4,7-8,11,13-14H,3,5-6,9-10,12H2,1H3,(H2,28,29,30,31,32)/t24-/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-(2,6-dichloro-3-pyridinyl)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-(2,6-dichloro-3-pyridinyl)ethanone has a molecular weight of 511.42 g/mol, XLogP of 4.95, 7 rotatable bonds, 2 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-(2,6-dichloro-3-pyridinyl)ethanone is sourced from PubChem (CID 58277607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).