N-[5-[7-fluoro-3-[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide

C27H28FN9O — CID 137134437

About N-[5-[7-fluoro-3-[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide

N-[5-[7-fluoro-3-[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide (PubChem CID 137134437) has the molecular formula C27H28FN9O and a molecular weight of 513.58 g/mol. Its IUPAC name is N-[5-[7-fluoro-3-[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[5-[7-fluoro-3-[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide
• PubChem CID: 137134437
• Molecular Formula: C27H28FN9O
• Molecular Weight: 513.58 g/mol
• Exact Mass: 513.24
• IUPAC Name: N-[5-[7-fluoro-3-[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide
• SMILES: CC(C)C(=O)Nc1cncc(-c2cc(F)c3n[nH]c(-c4nc5nccc(N6CCN(C)CC6)c5[nH]4)c3c2)c1
• InChI: InChI=1S/C27H28FN9O/c1-15(2)27(38)31-18-10-17(13-29-14-18)16-11-19-22(20(28)12-16)34-35-23(19)26-32-24-21(4-5-30-25(24)33-26)37-8-6-36(3)7-9-37/h4-5,10-15H,6-9H2,1-3H3,(H,31,38)(H,34,35)(H,30,32,33)
• InChIKey: ZCJLRMASWGYNDA-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 118.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.58
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-[7-fluoro-3-[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide?

The IUPAC name of N-[5-[7-fluoro-3-[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide (CID 137134437) is N-[5-[7-fluoro-3-[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide.

What is the SMILES notation for N-[5-[7-fluoro-3-[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide?

The canonical SMILES for N-[5-[7-fluoro-3-[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide is CC(C)C(=O)Nc1cncc(-c2cc(F)c3n[nH]c(-c4nc5nccc(N6CCN(C)CC6)c5[nH]4)c3c2)c1.

What is the InChIKey of N-[5-[7-fluoro-3-[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide?

The InChIKey is ZCJLRMASWGYNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN9O/c1-15(2)27(38)31-18-10-17(13-29-14-18)16-11-19-22(20(28)12-16)34-35-23(19)26-32-24-21(4-5-30-25(24)33-26)37-8-6-36(3)7-9-37/h4-5,10-15H,6-9H2,1-3H3,(H,31,38)(H,34,35)(H,30,32,33).

What are the key properties of N-[5-[7-fluoro-3-[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide?

N-[5-[7-fluoro-3-[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide has a molecular weight of 513.58 g/mol, XLogP of 4.05, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[7-fluoro-3-[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide is sourced from PubChem (CID 137134437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).