1-[3-fluoro-5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine

C36H32FN7O — CID 137114041

About 1-[3-fluoro-5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine

1-[3-fluoro-5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 137114041) has the molecular formula C36H32FN7O and a molecular weight of 597.70 g/mol. Its IUPAC name is 1-[3-fluoro-5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

• Compound Name: 1-[3-fluoro-5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
• PubChem CID: 137114041
• Molecular Formula: C36H32FN7O
• Molecular Weight: 597.70 g/mol
• Exact Mass: 597.27
• IUPAC Name: 1-[3-fluoro-5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
• SMILES: CN(C)CC(N)c1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OCc7ccccc7)c6)cc45)cc23)c1
• InChI: InChI=1S/C36H32FN7O/c1-44(2)20-31(38)24-12-25(14-27(37)13-24)35-30-17-34(41-32(30)10-11-40-35)36-29-16-23(8-9-33(29)42-43-36)26-15-28(19-39-18-26)45-21-22-6-4-3-5-7-22/h3-19,31,41H,20-21,38H2,1-2H3,(H,42,43)
• InChIKey: ZJNVIZHHOFQBEB-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 108.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.70
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine?

The IUPAC name of 1-[3-fluoro-5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine (CID 137114041) is 1-[3-fluoro-5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine.

What is the SMILES notation for 1-[3-fluoro-5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine?

The canonical SMILES for 1-[3-fluoro-5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine is CN(C)CC(N)c1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OCc7ccccc7)c6)cc45)cc23)c1.

What is the InChIKey of 1-[3-fluoro-5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine?

The InChIKey is ZJNVIZHHOFQBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32FN7O/c1-44(2)20-31(38)24-12-25(14-27(37)13-24)35-30-17-34(41-32(30)10-11-40-35)36-29-16-23(8-9-33(29)42-43-36)26-15-28(19-39-18-26)45-21-22-6-4-3-5-7-22/h3-19,31,41H,20-21,38H2,1-2H3,(H,42,43).

What are the key properties of 1-[3-fluoro-5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine?

1-[3-fluoro-5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 597.70 g/mol, XLogP of 7.11, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-fluoro-5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 137114041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).