3-[2-[5-[6-(3-aminoazetidin-1-yl)pyrazin-2-yl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenol

C27H21FN8O — CID 137116915

About 3-[2-[5-[6-(3-aminoazetidin-1-yl)pyrazin-2-yl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenol

3-[2-[5-[6-(3-aminoazetidin-1-yl)pyrazin-2-yl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenol (PubChem CID 137116915) has the molecular formula C27H21FN8O and a molecular weight of 492.52 g/mol. Its IUPAC name is 3-[2-[5-[6-(3-aminoazetidin-1-yl)pyrazin-2-yl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenol.

Molecular Properties

• Compound Name: 3-[2-[5-[6-(3-aminoazetidin-1-yl)pyrazin-2-yl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenol
• PubChem CID: 137116915
• Molecular Formula: C27H21FN8O
• Molecular Weight: 492.52 g/mol
• Exact Mass: 492.18
• IUPAC Name: 3-[2-[5-[6-(3-aminoazetidin-1-yl)pyrazin-2-yl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenol
• SMILES: NC1CN(c2cncc(-c3ccc4[nH]nc(-c5cc6c(-c7cc(O)cc(F)c7)cncc6[nH]5)c4c3)n2)C1
• InChI: InChI=1S/C27H21FN8O/c28-16-3-15(4-18(37)6-16)21-8-30-10-25-19(21)7-23(32-25)27-20-5-14(1-2-22(20)34-35-27)24-9-31-11-26(33-24)36-12-17(29)13-36/h1-11,17,32,37H,12-13,29H2,(H,34,35)
• InChIKey: ZKHJRDVMMYIACG-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 132.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.52
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[6-(3-aminoazetidin-1-yl)pyrazin-2-yl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenol?

The IUPAC name of 3-[2-[5-[6-(3-aminoazetidin-1-yl)pyrazin-2-yl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenol (CID 137116915) is 3-[2-[5-[6-(3-aminoazetidin-1-yl)pyrazin-2-yl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenol.

What is the SMILES notation for 3-[2-[5-[6-(3-aminoazetidin-1-yl)pyrazin-2-yl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenol?

The canonical SMILES for 3-[2-[5-[6-(3-aminoazetidin-1-yl)pyrazin-2-yl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenol is NC1CN(c2cncc(-c3ccc4[nH]nc(-c5cc6c(-c7cc(O)cc(F)c7)cncc6[nH]5)c4c3)n2)C1.

What is the InChIKey of 3-[2-[5-[6-(3-aminoazetidin-1-yl)pyrazin-2-yl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenol?

The InChIKey is ZKHJRDVMMYIACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN8O/c28-16-3-15(4-18(37)6-16)21-8-30-10-25-19(21)7-23(32-25)27-20-5-14(1-2-22(20)34-35-27)24-9-31-11-26(33-24)36-12-17(29)13-36/h1-11,17,32,37H,12-13,29H2,(H,34,35).

What are the key properties of 3-[2-[5-[6-(3-aminoazetidin-1-yl)pyrazin-2-yl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenol?

3-[2-[5-[6-(3-aminoazetidin-1-yl)pyrazin-2-yl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenol has a molecular weight of 492.52 g/mol, XLogP of 4.22, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[5-[6-(3-aminoazetidin-1-yl)pyrazin-2-yl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenol is sourced from PubChem (CID 137116915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).