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

C29H32FN9O — CID 136935744

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

N-[5-[7-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide (PubChem CID 136935744) has the molecular formula C29H32FN9O and a molecular weight of 541.64 g/mol. Its IUPAC name is N-[5-[7-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide.

Molecular Properties

• Compound Name: N-[5-[7-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide
• PubChem CID: 136935744
• Molecular Formula: C29H32FN9O
• Molecular Weight: 541.64 g/mol
• Exact Mass: 541.27
• IUPAC Name: N-[5-[7-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide
• SMILES: CN1CCN(c2nccc3[nH]c(-c4[nH]nc5c(F)cc(-c6cncc(NC(=O)CC(C)(C)C)c6)cc45)nc23)CC1
• InChI: InChI=1S/C29H32FN9O/c1-29(2,3)14-23(40)33-19-11-18(15-31-16-19)17-12-20-24(21(30)13-17)36-37-25(20)27-34-22-5-6-32-28(26(22)35-27)39-9-7-38(4)8-10-39/h5-6,11-13,15-16H,7-10,14H2,1-4H3,(H,33,40)(H,34,35)(H,36,37)
• InChIKey: WIWZJMUGEGIELW-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 118.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.64
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[5-[7-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide (CID 136935744) is N-[5-[7-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide.

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

The canonical SMILES for N-[5-[7-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide is CN1CCN(c2nccc3[nH]c(-c4[nH]nc5c(F)cc(-c6cncc(NC(=O)CC(C)(C)C)c6)cc45)nc23)CC1.

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

The InChIKey is WIWZJMUGEGIELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN9O/c1-29(2,3)14-23(40)33-19-11-18(15-31-16-19)17-12-20-24(21(30)13-17)36-37-25(20)27-34-22-5-6-32-28(26(22)35-27)39-9-7-38(4)8-10-39/h5-6,11-13,15-16H,7-10,14H2,1-4H3,(H,33,40)(H,34,35)(H,36,37).

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

N-[5-[7-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide has a molecular weight of 541.64 g/mol, XLogP of 4.83, 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-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 136935744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).