3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazole

C31H27FN6O2 — CID 137283108

About 3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazole

3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazole (PubChem CID 137283108) has the molecular formula C31H27FN6O2 and a molecular weight of 534.60 g/mol. Its IUPAC name is 3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazole.

Molecular Properties

• Compound Name: 3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazole
• PubChem CID: 137283108
• Molecular Formula: C31H27FN6O2
• Molecular Weight: 534.60 g/mol
• Exact Mass: 534.22
• IUPAC Name: 3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazole
• SMILES: COc1cc(F)cc(-c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OC7CCNCC7)c6)cc45)cc23)c1
• InChI: InChI=1S/C31H27FN6O2/c1-39-23-11-19(10-21(32)14-23)25-6-9-35-31-26(25)15-29(36-31)30-27-13-18(2-3-28(27)37-38-30)20-12-24(17-34-16-20)40-22-4-7-33-8-5-22/h2-3,6,9-17,22,33H,4-5,7-8H2,1H3,(H,35,36)(H,37,38)
• InChIKey: BTSIRTVXAJIJAT-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 100.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.60
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazole?

The IUPAC name of 3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazole (CID 137283108) is 3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazole.

What is the SMILES notation for 3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazole?

The canonical SMILES for 3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazole is COc1cc(F)cc(-c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OC7CCNCC7)c6)cc45)cc23)c1.

What is the InChIKey of 3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazole?

The InChIKey is BTSIRTVXAJIJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN6O2/c1-39-23-11-19(10-21(32)14-23)25-6-9-35-31-26(25)15-29(36-31)30-27-13-18(2-3-28(27)37-38-30)20-12-24(17-34-16-20)40-22-4-7-33-8-5-22/h2-3,6,9-17,22,33H,4-5,7-8H2,1H3,(H,35,36)(H,37,38).

What are the key properties of 3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazole?

3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazole has a molecular weight of 534.60 g/mol, XLogP of 6.11, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazole is sourced from PubChem (CID 137283108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).