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

C31H28FN7O — CID 137038167

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

5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine (PubChem CID 137038167) has the molecular formula C31H28FN7O and a molecular weight of 533.61 g/mol. Its IUPAC name is 5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine.

Molecular Properties

• Compound Name: 5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine
• PubChem CID: 137038167
• Molecular Formula: C31H28FN7O
• Molecular Weight: 533.61 g/mol
• Exact Mass: 533.23
• IUPAC Name: 5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine
• SMILES: Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cncc5[nH]4)c3c2)c1
• InChI: InChI=1S/C31H28FN7O/c32-22-9-20(11-24(13-22)40-8-7-39-5-1-2-6-39)27-17-35-18-30-25(27)14-29(36-30)31-26-12-19(3-4-28(26)37-38-31)21-10-23(33)16-34-15-21/h3-4,9-18,36H,1-2,5-8,33H2,(H,37,38)
• InChIKey: IYAIGTWKNWYYPS-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 108.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.61
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine (CID 137038167) is 5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine.

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

The canonical SMILES for 5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine is Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cncc5[nH]4)c3c2)c1.

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

The InChIKey is IYAIGTWKNWYYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN7O/c32-22-9-20(11-24(13-22)40-8-7-39-5-1-2-6-39)27-17-35-18-30-25(27)14-29(36-30)31-26-12-19(3-4-28(26)37-38-31)21-10-23(33)16-34-15-21/h3-4,9-18,36H,1-2,5-8,33H2,(H,37,38).

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

5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine has a molecular weight of 533.61 g/mol, XLogP of 6.03, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine is sourced from PubChem (CID 137038167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).