1-[5-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-4-fluoro-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone

C27H22FN7OS — CID 136936714

About 1-[5-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-4-fluoro-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone

1-[5-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-4-fluoro-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone (PubChem CID 136936714) has the molecular formula C27H22FN7OS and a molecular weight of 511.59 g/mol. Its IUPAC name is 1-[5-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-4-fluoro-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-4-fluoro-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone
• PubChem CID: 136936714
• Molecular Formula: C27H22FN7OS
• Molecular Weight: 511.59 g/mol
• Exact Mass: 511.16
• IUPAC Name: 1-[5-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-4-fluoro-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone
• SMILES: CC(=O)c1ccc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN(C)C)c6)c(F)c45)nc23)s1
• InChI: InChI=1S/C27H22FN7OS/c1-14(36)20-6-7-21(37-20)25-24-19(8-9-30-25)31-27(32-24)26-22-18(33-34-26)5-4-17(23(22)28)16-10-15(11-29-12-16)13-35(2)3/h4-12H,13H2,1-3H3,(H,31,32)(H,33,34)
• InChIKey: DCIQQDOEOKWSJA-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 103.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.59
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-4-fluoro-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone?

The IUPAC name of 1-[5-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-4-fluoro-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone (CID 136936714) is 1-[5-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-4-fluoro-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone.

What is the SMILES notation for 1-[5-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-4-fluoro-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone?

The canonical SMILES for 1-[5-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-4-fluoro-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone is CC(=O)c1ccc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN(C)C)c6)c(F)c45)nc23)s1.

What is the InChIKey of 1-[5-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-4-fluoro-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone?

The InChIKey is DCIQQDOEOKWSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN7OS/c1-14(36)20-6-7-21(37-20)25-24-19(8-9-30-25)31-27(32-24)26-22-18(33-34-26)5-4-17(23(22)28)16-10-15(11-29-12-16)13-35(2)3/h4-12H,13H2,1-3H3,(H,31,32)(H,33,34).

What are the key properties of 1-[5-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-4-fluoro-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone?

1-[5-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-4-fluoro-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone has a molecular weight of 511.59 g/mol, XLogP of 5.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-4-fluoro-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 136936714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).