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

C30H26FN7O — CID 137087811

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

3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-pyrimidin-5-yl-1H-indazole (PubChem CID 137087811) has the molecular formula C30H26FN7O and a molecular weight of 519.58 g/mol. Its IUPAC name is 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-pyrimidin-5-yl-1H-indazole.

Molecular Properties

• Compound Name: 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-pyrimidin-5-yl-1H-indazole
• PubChem CID: 137087811
• Molecular Formula: C30H26FN7O
• Molecular Weight: 519.58 g/mol
• Exact Mass: 519.22
• IUPAC Name: 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-pyrimidin-5-yl-1H-indazole
• SMILES: Fc1cc(OCCN2CCCC2)cc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncnc6)cc45)cc23)c1
• InChI: InChI=1S/C30H26FN7O/c31-22-9-20(10-23(12-22)39-8-7-38-5-1-2-6-38)26-16-32-17-29-24(26)13-28(35-29)30-25-11-19(3-4-27(25)36-37-30)21-14-33-18-34-15-21/h3-4,9-18,35H,1-2,5-8H2,(H,36,37)
• InChIKey: WAMAWJCWPJUVGP-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 95.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.58
LogP ≤ 5	5.84
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[2,3-c]pyridin-2-yl]-5-pyrimidin-5-yl-1H-indazole?

The IUPAC name of 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-pyrimidin-5-yl-1H-indazole (CID 137087811) is 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-pyrimidin-5-yl-1H-indazole.

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

The canonical SMILES for 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-pyrimidin-5-yl-1H-indazole is Fc1cc(OCCN2CCCC2)cc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncnc6)cc45)cc23)c1.

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

The InChIKey is WAMAWJCWPJUVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN7O/c31-22-9-20(10-23(12-22)39-8-7-38-5-1-2-6-38)26-16-32-17-29-24(26)13-28(35-29)30-25-11-19(3-4-27(25)36-37-30)21-14-33-18-34-15-21/h3-4,9-18,35H,1-2,5-8H2,(H,36,37).

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

3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-pyrimidin-5-yl-1H-indazole has a molecular weight of 519.58 g/mol, XLogP of 5.84, 7 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[2,3-c]pyridin-2-yl]-5-pyrimidin-5-yl-1H-indazole is sourced from PubChem (CID 137087811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).