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

C28H22F2N6 — CID 137111695

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

1-[5-[4-fluoro-3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine (PubChem CID 137111695) has the molecular formula C28H22F2N6 and a molecular weight of 480.52 g/mol. Its IUPAC name is 1-[5-[4-fluoro-3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine.

Molecular Properties

• Compound Name: 1-[5-[4-fluoro-3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine
• PubChem CID: 137111695
• Molecular Formula: C28H22F2N6
• Molecular Weight: 480.52 g/mol
• Exact Mass: 480.19
• IUPAC Name: 1-[5-[4-fluoro-3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine
• SMILES: CN(C)Cc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cccc(F)c6)ccnc5[nH]4)c3c2F)c1
• InChI: InChI=1S/C28H22F2N6/c1-36(2)15-16-10-18(14-31-13-16)21-6-7-23-25(26(21)30)27(35-34-23)24-12-22-20(8-9-32-28(22)33-24)17-4-3-5-19(29)11-17/h3-14H,15H2,1-2H3,(H,32,33)(H,34,35)
• InChIKey: YHGNWUOLEWWDGM-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 73.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.52
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[5-[4-fluoro-3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine (CID 137111695) is 1-[5-[4-fluoro-3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine.

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

The canonical SMILES for 1-[5-[4-fluoro-3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine is CN(C)Cc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cccc(F)c6)ccnc5[nH]4)c3c2F)c1.

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

The InChIKey is YHGNWUOLEWWDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F2N6/c1-36(2)15-16-10-18(14-31-13-16)21-6-7-23-25(26(21)30)27(35-34-23)24-12-22-20(8-9-32-28(22)33-24)17-4-3-5-19(29)11-17/h3-14H,15H2,1-2H3,(H,32,33)(H,34,35).

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

1-[5-[4-fluoro-3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine has a molecular weight of 480.52 g/mol, XLogP of 6.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[4-fluoro-3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 137111695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).