N-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine

C34H27FN6O — CID 137113197

About N-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine

N-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine (PubChem CID 137113197) has the molecular formula C34H27FN6O and a molecular weight of 554.63 g/mol. Its IUPAC name is N-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine.

Molecular Properties

• Compound Name: N-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
• PubChem CID: 137113197
• Molecular Formula: C34H27FN6O
• Molecular Weight: 554.63 g/mol
• Exact Mass: 554.22
• IUPAC Name: N-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
• SMILES: COc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(CNCc7ccccc7)c6)cc45)cc23)c1
• InChI: InChI=1S/C34H27FN6O/c1-42-26-12-23(11-25(35)13-26)27-8-5-9-30-28(27)14-32(39-30)34-29-15-31(38-20-33(29)40-41-34)24-10-22(18-37-19-24)17-36-16-21-6-3-2-4-7-21/h2-15,18-20,36,39H,16-17H2,1H3,(H,40,41)
• InChIKey: XSEXYVICYZOAJW-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 91.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.63
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine?

The IUPAC name of N-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine (CID 137113197) is N-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine.

What is the SMILES notation for N-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine?

The canonical SMILES for N-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine is COc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(CNCc7ccccc7)c6)cc45)cc23)c1.

What is the InChIKey of N-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine?

The InChIKey is XSEXYVICYZOAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27FN6O/c1-42-26-12-23(11-25(35)13-26)27-8-5-9-30-28(27)14-32(39-30)34-29-15-31(38-20-33(29)40-41-34)24-10-22(18-37-19-24)17-36-16-21-6-3-2-4-7-21/h2-15,18-20,36,39H,16-17H2,1H3,(H,40,41).

What are the key properties of N-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine?

N-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine has a molecular weight of 554.63 g/mol, XLogP of 7.27, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine is sourced from PubChem (CID 137113197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).