1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]pentan-1-ol

C35H37FN8O2 — CID 137281349

About 1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]pentan-1-ol

1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]pentan-1-ol (PubChem CID 137281349) has the molecular formula C35H37FN8O2 and a molecular weight of 620.73 g/mol. Its IUPAC name is 1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]pentan-1-ol.

Molecular Properties

• Compound Name: 1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]pentan-1-ol
• PubChem CID: 137281349
• Molecular Formula: C35H37FN8O2
• Molecular Weight: 620.73 g/mol
• Exact Mass: 620.30
• IUPAC Name: 1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]pentan-1-ol
• SMILES: CCCCC(O)Nc1cncc(-c2cc3c(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cncc5[nH]4)n[nH]c3cn2)c1
• InChI: InChI=1S/C35H37FN8O2/c1-2-3-6-34(45)40-25-12-23(17-37-18-25)30-16-28-33(21-39-30)42-43-35(28)31-15-27-29(19-38-20-32(27)41-31)22-11-24(36)14-26(13-22)46-10-9-44-7-4-5-8-44/h11-21,34,40-41,45H,2-10H2,1H3,(H,42,43)
• InChIKey: DDGNATLSMDPYSU-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 127.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.73
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]pentan-1-ol (CID 137281349) is 1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]pentan-1-ol.

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

The canonical SMILES for 1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]pentan-1-ol is CCCCC(O)Nc1cncc(-c2cc3c(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cncc5[nH]4)n[nH]c3cn2)c1.

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

The InChIKey is DDGNATLSMDPYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37FN8O2/c1-2-3-6-34(45)40-25-12-23(17-37-18-25)30-16-28-33(21-39-30)42-43-35(28)31-15-27-29(19-38-20-32(27)41-31)22-11-24(36)14-26(13-22)46-10-9-44-7-4-5-8-44/h11-21,34,40-41,45H,2-10H2,1H3,(H,42,43).

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

1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]pentan-1-ol has a molecular weight of 620.73 g/mol, XLogP of 6.76, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]pentan-1-ol is sourced from PubChem (CID 137281349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).