tert-butyl 3-[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-3-methylpyrrolidine-1-carboxylate

C25H28FN7O3 — CID 71280536

About tert-butyl 3-[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-3-methylpyrrolidine-1-carboxylate

tert-butyl 3-[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-3-methylpyrrolidine-1-carboxylate (PubChem CID 71280536) has the molecular formula C25H28FN7O3 and a molecular weight of 493.54 g/mol. Its IUPAC name is tert-butyl 3-[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-3-methylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-3-methylpyrrolidine-1-carboxylate
• PubChem CID: 71280536
• Molecular Formula: C25H28FN7O3
• Molecular Weight: 493.54 g/mol
• Exact Mass: 493.22
• IUPAC Name: tert-butyl 3-[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-3-methylpyrrolidine-1-carboxylate
• SMILES: Cn1nc(-c2cnc3[nH]cc(C(=O)NC4(C)CCN(C(=O)OC(C)(C)C)C4)c3n2)c2ccc(F)cc21
• InChI: InChI=1S/C25H28FN7O3/c1-24(2,3)36-23(35)33-9-8-25(4,13-33)30-22(34)16-11-27-21-20(16)29-17(12-28-21)19-15-7-6-14(26)10-18(15)32(5)31-19/h6-7,10-12H,8-9,13H2,1-5H3,(H,27,28)(H,30,34)
• InChIKey: ARBFAJVFCNXKHZ-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 118.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.54
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-3-methylpyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-3-methylpyrrolidine-1-carboxylate (CID 71280536) is tert-butyl 3-[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-3-methylpyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-3-methylpyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-3-methylpyrrolidine-1-carboxylate is Cn1nc(-c2cnc3[nH]cc(C(=O)NC4(C)CCN(C(=O)OC(C)(C)C)C4)c3n2)c2ccc(F)cc21.

What is the InChIKey of tert-butyl 3-[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-3-methylpyrrolidine-1-carboxylate?

The InChIKey is ARBFAJVFCNXKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN7O3/c1-24(2,3)36-23(35)33-9-8-25(4,13-33)30-22(34)16-11-27-21-20(16)29-17(12-28-21)19-15-7-6-14(26)10-18(15)32(5)31-19/h6-7,10-12H,8-9,13H2,1-5H3,(H,27,28)(H,30,34).

What are the key properties of tert-butyl 3-[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-3-methylpyrrolidine-1-carboxylate?

tert-butyl 3-[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-3-methylpyrrolidine-1-carboxylate has a molecular weight of 493.54 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-3-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 71280536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).