3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-6-methyl-5-(3-methyl-5-phenylmethoxyphenyl)-1H-indazole

C41H38FN5O2 — CID 137033018

About 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-6-methyl-5-(3-methyl-5-phenylmethoxyphenyl)-1H-indazole

3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-6-methyl-5-(3-methyl-5-phenylmethoxyphenyl)-1H-indazole (PubChem CID 137033018) has the molecular formula C41H38FN5O2 and a molecular weight of 651.79 g/mol. Its IUPAC name is 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-6-methyl-5-(3-methyl-5-phenylmethoxyphenyl)-1H-indazole.

Molecular Properties

• Compound Name: 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-6-methyl-5-(3-methyl-5-phenylmethoxyphenyl)-1H-indazole
• PubChem CID: 137033018
• Molecular Formula: C41H38FN5O2
• Molecular Weight: 651.79 g/mol
• Exact Mass: 651.30
• IUPAC Name: 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-6-methyl-5-(3-methyl-5-phenylmethoxyphenyl)-1H-indazole
• SMILES: Cc1cc(OCc2ccccc2)cc(-c2cc3c(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)ccnc5[nH]4)n[nH]c3cc2C)c1
• InChI: InChI=1S/C41H38FN5O2/c1-26-16-29(20-32(17-26)49-25-28-8-4-3-5-9-28)35-23-37-38(18-27(35)2)45-46-40(37)39-24-36-34(10-11-43-41(36)44-39)30-19-31(42)22-33(21-30)48-15-14-47-12-6-7-13-47/h3-5,8-11,16-24H,6-7,12-15,25H2,1-2H3,(H,43,44)(H,45,46)
• InChIKey: JCFVTGKWVROGAE-UHFFFAOYSA-N
• XLogP: 9.25
• TPSA: 79.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.79
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-6-methyl-5-(3-methyl-5-phenylmethoxyphenyl)-1H-indazole?

The IUPAC name of 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-6-methyl-5-(3-methyl-5-phenylmethoxyphenyl)-1H-indazole (CID 137033018) is 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-6-methyl-5-(3-methyl-5-phenylmethoxyphenyl)-1H-indazole.

What is the SMILES notation for 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-6-methyl-5-(3-methyl-5-phenylmethoxyphenyl)-1H-indazole?

The canonical SMILES for 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-6-methyl-5-(3-methyl-5-phenylmethoxyphenyl)-1H-indazole is Cc1cc(OCc2ccccc2)cc(-c2cc3c(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)ccnc5[nH]4)n[nH]c3cc2C)c1.

What is the InChIKey of 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-6-methyl-5-(3-methyl-5-phenylmethoxyphenyl)-1H-indazole?

The InChIKey is JCFVTGKWVROGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38FN5O2/c1-26-16-29(20-32(17-26)49-25-28-8-4-3-5-9-28)35-23-37-38(18-27(35)2)45-46-40(37)39-24-36-34(10-11-43-41(36)44-39)30-19-31(42)22-33(21-30)48-15-14-47-12-6-7-13-47/h3-5,8-11,16-24H,6-7,12-15,25H2,1-2H3,(H,43,44)(H,45,46).

What are the key properties of 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-6-methyl-5-(3-methyl-5-phenylmethoxyphenyl)-1H-indazole?

3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-6-methyl-5-(3-methyl-5-phenylmethoxyphenyl)-1H-indazole has a molecular weight of 651.79 g/mol, XLogP of 9.25, 10 rotatable bonds, 2 hydrogen bond donors, and 5 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-b]pyridin-2-yl]-6-methyl-5-(3-methyl-5-phenylmethoxyphenyl)-1H-indazole is sourced from PubChem (CID 137033018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).