(3-fluorocyclobutyl) 4-[3-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate;3-fluoro-2-(1-methylpyrazol-4-yl)-4-piperazin-1-yl-1H-pyrrolo[2,3-b]pyridine

C35H39F3N12O2 — CID 159227586

About (3-fluorocyclobutyl) 4-[3-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate;3-fluoro-2-(1-methylpyrazol-4-yl)-4-piperazin-1-yl-1H-pyrrolo[2,3-b]pyridine

(3-fluorocyclobutyl) 4-[3-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate;3-fluoro-2-(1-methylpyrazol-4-yl)-4-piperazin-1-yl-1H-pyrrolo[2,3-b]pyridine (PubChem CID 159227586) has the molecular formula C35H39F3N12O2 and a molecular weight of 716.77 g/mol. Its IUPAC name is (3-fluorocyclobutyl) 4-[3-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate;3-fluoro-2-(1-methylpyrazol-4-yl)-4-piperazin-1-yl-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: (3-fluorocyclobutyl) 4-[3-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate;3-fluoro-2-(1-methylpyrazol-4-yl)-4-piperazin-1-yl-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 159227586
• Molecular Formula: C35H39F3N12O2
• Molecular Weight: 716.77 g/mol
• Exact Mass: 716.33
• IUPAC Name: (3-fluorocyclobutyl) 4-[3-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate;3-fluoro-2-(1-methylpyrazol-4-yl)-4-piperazin-1-yl-1H-pyrrolo[2,3-b]pyridine
• SMILES: Cn1cc(-c2[nH]c3nccc(N4CCN(C(=O)OC5CC(F)C5)CC4)c3c2F)cn1.Cn1cc(-c2[nH]c3nccc(N4CCNCC4)c3c2F)cn1
• InChI: InChI=1S/C20H22F2N6O2.C15H17FN6/c1-26-11-12(10-24-26)18-17(22)16-15(2-3-23-19(16)25-18)27-4-6-28(7-5-27)20(29)30-14-8-13(21)9-14;1-21-9-10(8-19-21)14-13(16)12-11(2-3-18-15(12)20-14)22-6-4-17-5-7-22/h2-3,10-11,13-14H,4-9H2,1H3,(H,23,25);2-3,8-9,17H,4-7H2,1H3,(H,18,20)
• InChIKey: KSMIDDGJKJFWAI-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 141.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.77
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3-fluorocyclobutyl) 4-[3-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate;3-fluoro-2-(1-methylpyrazol-4-yl)-4-piperazin-1-yl-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of (3-fluorocyclobutyl) 4-[3-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate;3-fluoro-2-(1-methylpyrazol-4-yl)-4-piperazin-1-yl-1H-pyrrolo[2,3-b]pyridine (CID 159227586) is (3-fluorocyclobutyl) 4-[3-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate;3-fluoro-2-(1-methylpyrazol-4-yl)-4-piperazin-1-yl-1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for (3-fluorocyclobutyl) 4-[3-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate;3-fluoro-2-(1-methylpyrazol-4-yl)-4-piperazin-1-yl-1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for (3-fluorocyclobutyl) 4-[3-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate;3-fluoro-2-(1-methylpyrazol-4-yl)-4-piperazin-1-yl-1H-pyrrolo[2,3-b]pyridine is Cn1cc(-c2[nH]c3nccc(N4CCN(C(=O)OC5CC(F)C5)CC4)c3c2F)cn1.Cn1cc(-c2[nH]c3nccc(N4CCNCC4)c3c2F)cn1.

What is the InChIKey of (3-fluorocyclobutyl) 4-[3-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate;3-fluoro-2-(1-methylpyrazol-4-yl)-4-piperazin-1-yl-1H-pyrrolo[2,3-b]pyridine?

The InChIKey is KSMIDDGJKJFWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N6O2.C15H17FN6/c1-26-11-12(10-24-26)18-17(22)16-15(2-3-23-19(16)25-18)27-4-6-28(7-5-27)20(29)30-14-8-13(21)9-14;1-21-9-10(8-19-21)14-13(16)12-11(2-3-18-15(12)20-14)22-6-4-17-5-7-22/h2-3,10-11,13-14H,4-9H2,1H3,(H,23,25);2-3,8-9,17H,4-7H2,1H3,(H,18,20).

What are the key properties of (3-fluorocyclobutyl) 4-[3-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate;3-fluoro-2-(1-methylpyrazol-4-yl)-4-piperazin-1-yl-1H-pyrrolo[2,3-b]pyridine?

(3-fluorocyclobutyl) 4-[3-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate;3-fluoro-2-(1-methylpyrazol-4-yl)-4-piperazin-1-yl-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 716.77 g/mol, XLogP of 4.37, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3-fluorocyclobutyl) 4-[3-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate;3-fluoro-2-(1-methylpyrazol-4-yl)-4-piperazin-1-yl-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 159227586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).