N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-4-fluoro-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide

C33H33F2N9O — CID 136936729

About N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-4-fluoro-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide

N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-4-fluoro-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide (PubChem CID 136936729) has the molecular formula C33H33F2N9O and a molecular weight of 609.69 g/mol. Its IUPAC name is N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-4-fluoro-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-4-fluoro-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide
• PubChem CID: 136936729
• Molecular Formula: C33H33F2N9O
• Molecular Weight: 609.69 g/mol
• Exact Mass: 609.28
• IUPAC Name: N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-4-fluoro-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide
• SMILES: CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cc(F)cc(NCCN(C)C)c6)nccc5[nH]4)c3c2F)c1
• InChI: InChI=1S/C33H33F2N9O/c1-18(2)11-27(45)39-23-14-20(16-36-17-23)24-5-6-25-28(29(24)35)32(43-42-25)33-40-26-7-8-38-30(31(26)41-33)19-12-21(34)15-22(13-19)37-9-10-44(3)4/h5-8,12-18,37H,9-11H2,1-4H3,(H,39,45)(H,40,41)(H,42,43)
• InChIKey: QJEHPGPWLURJCW-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 127.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.69
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-4-fluoro-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide?

The IUPAC name of N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-4-fluoro-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide (CID 136936729) is N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-4-fluoro-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide.

What is the SMILES notation for N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-4-fluoro-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide?

The canonical SMILES for N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-4-fluoro-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide is CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cc(F)cc(NCCN(C)C)c6)nccc5[nH]4)c3c2F)c1.

What is the InChIKey of N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-4-fluoro-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide?

The InChIKey is QJEHPGPWLURJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2N9O/c1-18(2)11-27(45)39-23-14-20(16-36-17-23)24-5-6-25-28(29(24)35)32(43-42-25)33-40-26-7-8-38-30(31(26)41-33)19-12-21(34)15-22(13-19)37-9-10-44(3)4/h5-8,12-18,37H,9-11H2,1-4H3,(H,39,45)(H,40,41)(H,42,43).

What are the key properties of N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-4-fluoro-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide?

N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-4-fluoro-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide has a molecular weight of 609.69 g/mol, XLogP of 6.47, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-4-fluoro-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide is sourced from PubChem (CID 136936729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).