2-[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine

C35H37FN8O — CID 137311413

About 2-[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine

2-[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine (PubChem CID 137311413) has the molecular formula C35H37FN8O and a molecular weight of 604.73 g/mol. Its IUPAC name is 2-[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine.

Molecular Properties

• Compound Name: 2-[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine
• PubChem CID: 137311413
• Molecular Formula: C35H37FN8O
• Molecular Weight: 604.73 g/mol
• Exact Mass: 604.31
• IUPAC Name: 2-[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine
• SMILES: CN(C)CCOc1cc(F)cc(-c2cncc3[nH]c(-c4n[nH]c5cnc(-c6cncc(CNCC7CCCC7)c6)cc45)cc23)c1
• InChI: InChI=1S/C35H37FN8O/c1-44(2)7-8-45-27-11-24(10-26(36)12-27)30-19-39-20-33-28(30)13-32(41-33)35-29-14-31(40-21-34(29)42-43-35)25-9-23(17-38-18-25)16-37-15-22-5-3-4-6-22/h9-14,17-22,37,41H,3-8,15-16H2,1-2H3,(H,42,43)
• InChIKey: OFICKPWZQGZDNV-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 107.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.73
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine?

The IUPAC name of 2-[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine (CID 137311413) is 2-[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine.

What is the SMILES notation for 2-[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine?

The canonical SMILES for 2-[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine is CN(C)CCOc1cc(F)cc(-c2cncc3[nH]c(-c4n[nH]c5cnc(-c6cncc(CNCC7CCCC7)c6)cc45)cc23)c1.

What is the InChIKey of 2-[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine?

The InChIKey is OFICKPWZQGZDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37FN8O/c1-44(2)7-8-45-27-11-24(10-26(36)12-27)30-19-39-20-33-28(30)13-32(41-33)35-29-14-31(40-21-34(29)42-43-35)25-9-23(17-38-18-25)16-37-15-22-5-3-4-6-22/h9-14,17-22,37,41H,3-8,15-16H2,1-2H3,(H,42,43).

What are the key properties of 2-[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine?

2-[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine has a molecular weight of 604.73 g/mol, XLogP of 6.59, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 137311413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).