1-[6-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]pyrazin-2-yl]azetidin-3-amine

C28H23FN8O — CID 137112195

About 1-[6-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]pyrazin-2-yl]azetidin-3-amine

1-[6-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]pyrazin-2-yl]azetidin-3-amine (PubChem CID 137112195) has the molecular formula C28H23FN8O and a molecular weight of 506.55 g/mol. Its IUPAC name is 1-[6-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]pyrazin-2-yl]azetidin-3-amine.

Molecular Properties

• Compound Name: 1-[6-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]pyrazin-2-yl]azetidin-3-amine
• PubChem CID: 137112195
• Molecular Formula: C28H23FN8O
• Molecular Weight: 506.55 g/mol
• Exact Mass: 506.20
• IUPAC Name: 1-[6-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]pyrazin-2-yl]azetidin-3-amine
• SMILES: COc1cc(F)cc(-c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cncc(N7CC(N)C7)n6)cc45)cc23)c1
• InChI: InChI=1S/C28H23FN8O/c1-38-19-7-16(6-17(29)9-19)20-4-5-32-28-21(20)10-24(34-28)27-22-8-15(2-3-23(22)35-36-27)25-11-31-12-26(33-25)37-13-18(30)14-37/h2-12,18H,13-14,30H2,1H3,(H,32,34)(H,35,36)
• InChIKey: NZKZYUOFQCSYFP-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 121.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.55
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]pyrazin-2-yl]azetidin-3-amine?

The IUPAC name of 1-[6-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]pyrazin-2-yl]azetidin-3-amine (CID 137112195) is 1-[6-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]pyrazin-2-yl]azetidin-3-amine.

What is the SMILES notation for 1-[6-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]pyrazin-2-yl]azetidin-3-amine?

The canonical SMILES for 1-[6-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]pyrazin-2-yl]azetidin-3-amine is COc1cc(F)cc(-c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cncc(N7CC(N)C7)n6)cc45)cc23)c1.

What is the InChIKey of 1-[6-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]pyrazin-2-yl]azetidin-3-amine?

The InChIKey is NZKZYUOFQCSYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN8O/c1-38-19-7-16(6-17(29)9-19)20-4-5-32-28-21(20)10-24(34-28)27-22-8-15(2-3-23(22)35-36-27)25-11-31-12-26(33-25)37-13-18(30)14-37/h2-12,18H,13-14,30H2,1H3,(H,32,34)(H,35,36).

What are the key properties of 1-[6-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]pyrazin-2-yl]azetidin-3-amine?

1-[6-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]pyrazin-2-yl]azetidin-3-amine has a molecular weight of 506.55 g/mol, XLogP of 4.53, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]pyrazin-2-yl]azetidin-3-amine is sourced from PubChem (CID 137112195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).