3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine

C31H28FN7O2 — CID 137280598

About 3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine

3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine (PubChem CID 137280598) has the molecular formula C31H28FN7O2 and a molecular weight of 549.61 g/mol. Its IUPAC name is 3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

• Compound Name: 3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine
• PubChem CID: 137280598
• Molecular Formula: C31H28FN7O2
• Molecular Weight: 549.61 g/mol
• Exact Mass: 549.23
• IUPAC Name: 3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine
• SMILES: COc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(OCCN7CCCC7)c6)cc45)cc23)c1
• InChI: InChI=1S/C31H28FN7O2/c1-40-22-11-19(10-21(32)13-22)30-24-15-28(36-26(24)4-5-34-30)31-25-14-27(35-18-29(25)37-38-31)20-12-23(17-33-16-20)41-9-8-39-6-2-3-7-39/h4-5,10-18,36H,2-3,6-9H2,1H3,(H,37,38)
• InChIKey: FBIATRRQVMFGRE-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 104.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.61
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine?

The IUPAC name of 3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine (CID 137280598) is 3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine.

What is the SMILES notation for 3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine?

The canonical SMILES for 3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine is COc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(OCCN7CCCC7)c6)cc45)cc23)c1.

What is the InChIKey of 3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine?

The InChIKey is FBIATRRQVMFGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN7O2/c1-40-22-11-19(10-21(32)13-22)30-24-15-28(36-26(24)4-5-34-30)31-25-14-27(35-18-29(25)37-38-31)20-12-23(17-33-16-20)41-9-8-39-6-2-3-7-39/h4-5,10-18,36H,2-3,6-9H2,1H3,(H,37,38).

What are the key properties of 3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine?

3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 549.61 g/mol, XLogP of 5.85, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 137280598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).