3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-(5-methoxy-3-pyridinyl)-1H-indazole

C32H29FN6O2 — CID 137034009

About 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-(5-methoxy-3-pyridinyl)-1H-indazole

3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-(5-methoxy-3-pyridinyl)-1H-indazole (PubChem CID 137034009) has the molecular formula C32H29FN6O2 and a molecular weight of 548.62 g/mol. Its IUPAC name is 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-(5-methoxy-3-pyridinyl)-1H-indazole.

Molecular Properties

• Compound Name: 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-(5-methoxy-3-pyridinyl)-1H-indazole
• PubChem CID: 137034009
• Molecular Formula: C32H29FN6O2
• Molecular Weight: 548.62 g/mol
• Exact Mass: 548.23
• IUPAC Name: 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-(5-methoxy-3-pyridinyl)-1H-indazole
• SMILES: COc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)nccc5[nH]4)c3c2)c1
• InChI: InChI=1S/C32H29FN6O2/c1-40-25-14-22(18-34-19-25)20-4-5-29-26(15-20)32(38-37-29)30-17-27-28(36-30)6-7-35-31(27)21-12-23(33)16-24(13-21)41-11-10-39-8-2-3-9-39/h4-7,12-19,36H,2-3,8-11H2,1H3,(H,37,38)
• InChIKey: VFIKATKXLMGJDG-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 91.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.62
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-(5-methoxy-3-pyridinyl)-1H-indazole (CID 137034009) is 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-(5-methoxy-3-pyridinyl)-1H-indazole.

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

The canonical SMILES for 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-(5-methoxy-3-pyridinyl)-1H-indazole is COc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)nccc5[nH]4)c3c2)c1.

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

The InChIKey is VFIKATKXLMGJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN6O2/c1-40-25-14-22(18-34-19-25)20-4-5-29-26(15-20)32(38-37-29)30-17-27-28(36-30)6-7-35-31(27)21-12-23(33)16-24(13-21)41-11-10-39-8-2-3-9-39/h4-7,12-19,36H,2-3,8-11H2,1H3,(H,37,38).

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

3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-(5-methoxy-3-pyridinyl)-1H-indazole has a molecular weight of 548.62 g/mol, XLogP of 6.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-(5-methoxy-3-pyridinyl)-1H-indazole is sourced from PubChem (CID 137034009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).