1-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine

C28H24FN7O — CID 138603109

About 1-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine

1-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine (PubChem CID 138603109) has the molecular formula C28H24FN7O and a molecular weight of 493.55 g/mol. Its IUPAC name is 1-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine.

Molecular Properties

• Compound Name: 1-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine
• PubChem CID: 138603109
• Molecular Formula: C28H24FN7O
• Molecular Weight: 493.55 g/mol
• Exact Mass: 493.20
• IUPAC Name: 1-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine
• SMILES: COc1cc(F)cc(-c2ccnc3[nH]c(-c4n[nH]c5cnc(-c6cncc(CN(C)C)c6)cc45)cc23)c1
• InChI: InChI=1S/C28H24FN7O/c1-36(2)15-16-6-18(13-30-12-16)24-11-23-26(14-32-24)34-35-27(23)25-10-22-21(4-5-31-28(22)33-25)17-7-19(29)9-20(8-17)37-3/h4-14H,15H2,1-3H3,(H,31,33)(H,34,35)
• InChIKey: MTACNCQAZVSPNX-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 95.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.55
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine (CID 138603109) is 1-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine.

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

The canonical SMILES for 1-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine is COc1cc(F)cc(-c2ccnc3[nH]c(-c4n[nH]c5cnc(-c6cncc(CN(C)C)c6)cc45)cc23)c1.

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

The InChIKey is MTACNCQAZVSPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN7O/c1-36(2)15-16-6-18(13-30-12-16)24-11-23-26(14-32-24)34-35-27(23)25-10-22-21(4-5-31-28(22)33-25)17-7-19(29)9-20(8-17)37-3/h4-14H,15H2,1-3H3,(H,31,33)(H,34,35).

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

1-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine has a molecular weight of 493.55 g/mol, XLogP of 5.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 138603109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).