N-[2-[[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-hydroxymethyl]amino]-2-methylpropyl]acetamide

C21H24FN7O2 — CID 144540435

About N-[2-[[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-hydroxymethyl]amino]-2-methylpropyl]acetamide

N-[2-[[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-hydroxymethyl]amino]-2-methylpropyl]acetamide (PubChem CID 144540435) has the molecular formula C21H24FN7O2 and a molecular weight of 425.47 g/mol. Its IUPAC name is N-[2-[[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-hydroxymethyl]amino]-2-methylpropyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-hydroxymethyl]amino]-2-methylpropyl]acetamide
• PubChem CID: 144540435
• Molecular Formula: C21H24FN7O2
• Molecular Weight: 425.47 g/mol
• Exact Mass: 425.20
• IUPAC Name: N-[2-[[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-hydroxymethyl]amino]-2-methylpropyl]acetamide
• SMILES: CC(=O)NCC(C)(C)NC(O)c1c[nH]c2ncc(-c3nn(C)c4cc(F)ccc34)nc12
• InChI: InChI=1S/C21H24FN7O2/c1-11(30)25-10-21(2,3)27-20(31)14-8-23-19-18(14)26-15(9-24-19)17-13-6-5-12(22)7-16(13)29(4)28-17/h5-9,20,27,31H,10H2,1-4H3,(H,23,24)(H,25,30)
• InChIKey: BYMUWRVXXRORIC-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 120.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.47
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-hydroxymethyl]amino]-2-methylpropyl]acetamide?

The IUPAC name of N-[2-[[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-hydroxymethyl]amino]-2-methylpropyl]acetamide (CID 144540435) is N-[2-[[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-hydroxymethyl]amino]-2-methylpropyl]acetamide.

What is the SMILES notation for N-[2-[[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-hydroxymethyl]amino]-2-methylpropyl]acetamide?

The canonical SMILES for N-[2-[[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-hydroxymethyl]amino]-2-methylpropyl]acetamide is CC(=O)NCC(C)(C)NC(O)c1c[nH]c2ncc(-c3nn(C)c4cc(F)ccc34)nc12.

What is the InChIKey of N-[2-[[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-hydroxymethyl]amino]-2-methylpropyl]acetamide?

The InChIKey is BYMUWRVXXRORIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN7O2/c1-11(30)25-10-21(2,3)27-20(31)14-8-23-19-18(14)26-15(9-24-19)17-13-6-5-12(22)7-16(13)29(4)28-17/h5-9,20,27,31H,10H2,1-4H3,(H,23,24)(H,25,30).

What are the key properties of N-[2-[[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-hydroxymethyl]amino]-2-methylpropyl]acetamide?

N-[2-[[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-hydroxymethyl]amino]-2-methylpropyl]acetamide has a molecular weight of 425.47 g/mol, XLogP of 2.15, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-hydroxymethyl]amino]-2-methylpropyl]acetamide is sourced from PubChem (CID 144540435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).