5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-methyl-2-oxa-5-azabicyclo[2.2.0]hexan-3-one

C17H17N7O2 — CID 89150058

About 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-methyl-2-oxa-5-azabicyclo[2.2.0]hexan-3-one

5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-methyl-2-oxa-5-azabicyclo[2.2.0]hexan-3-one (PubChem CID 89150058) has the molecular formula C17H17N7O2 and a molecular weight of 351.37 g/mol. Its IUPAC name is 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-methyl-2-oxa-5-azabicyclo[2.2.0]hexan-3-one.

Molecular Properties

• Compound Name: 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-methyl-2-oxa-5-azabicyclo[2.2.0]hexan-3-one
• PubChem CID: 89150058
• Molecular Formula: C17H17N7O2
• Molecular Weight: 351.37 g/mol
• Exact Mass: 351.14
• IUPAC Name: 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-methyl-2-oxa-5-azabicyclo[2.2.0]hexan-3-one
• SMILES: CC12C(=O)OC1CN2c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1
• InChI: InChI=1S/C17H17N7O2/c1-17-12(26-15(17)25)8-23(17)16-19-14(11-3-2-6-24(11)22-16)18-13-7-10(20-21-13)9-4-5-9/h2-3,6-7,9,12H,4-5,8H2,1H3,(H2,18,19,20,21,22)
• InChIKey: BTOMTJDXCZBYIL-UHFFFAOYSA-N
• XLogP: 1.58
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	351.37
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-methyl-2-oxa-5-azabicyclo[2.2.0]hexan-3-one?

The IUPAC name of 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-methyl-2-oxa-5-azabicyclo[2.2.0]hexan-3-one (CID 89150058) is 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-methyl-2-oxa-5-azabicyclo[2.2.0]hexan-3-one.

What is the SMILES notation for 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-methyl-2-oxa-5-azabicyclo[2.2.0]hexan-3-one?

The canonical SMILES for 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-methyl-2-oxa-5-azabicyclo[2.2.0]hexan-3-one is CC12C(=O)OC1CN2c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1.

What is the InChIKey of 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-methyl-2-oxa-5-azabicyclo[2.2.0]hexan-3-one?

The InChIKey is BTOMTJDXCZBYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N7O2/c1-17-12(26-15(17)25)8-23(17)16-19-14(11-3-2-6-24(11)22-16)18-13-7-10(20-21-13)9-4-5-9/h2-3,6-7,9,12H,4-5,8H2,1H3,(H2,18,19,20,21,22).

What are the key properties of 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-methyl-2-oxa-5-azabicyclo[2.2.0]hexan-3-one?

5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-methyl-2-oxa-5-azabicyclo[2.2.0]hexan-3-one has a molecular weight of 351.37 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-methyl-2-oxa-5-azabicyclo[2.2.0]hexan-3-one is sourced from PubChem (CID 89150058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).