1-[5-[2-[5-(4-methyl-3-pyridinyl)-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-2-yl]butan-1-one

C27H22N6OS — CID 166866231

About 1-[5-[2-[5-(4-methyl-3-pyridinyl)-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-2-yl]butan-1-one

1-[5-[2-[5-(4-methyl-3-pyridinyl)-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-2-yl]butan-1-one (PubChem CID 166866231) has the molecular formula C27H22N6OS and a molecular weight of 478.58 g/mol. Its IUPAC name is 1-[5-[2-[5-(4-methyl-3-pyridinyl)-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-2-yl]butan-1-one.

Molecular Properties

• Compound Name: 1-[5-[2-[5-(4-methyl-3-pyridinyl)-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-2-yl]butan-1-one
• PubChem CID: 166866231
• Molecular Formula: C27H22N6OS
• Molecular Weight: 478.58 g/mol
• Exact Mass: 478.16
• IUPAC Name: 1-[5-[2-[5-(4-methyl-3-pyridinyl)-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-2-yl]butan-1-one
• SMILES: CCCC(=O)c1ccc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cnccc6C)cc45)nc23)s1
• InChI: InChI=1S/C27H22N6OS/c1-3-4-22(34)24-8-7-23(35-24)19-13-29-14-21-25(19)31-27(30-21)26-17-11-16(5-6-20(17)32-33-26)18-12-28-10-9-15(18)2/h5-14H,3-4H2,1-2H3,(H,30,31)(H,32,33)
• InChIKey: BKCBITUCOJBIHW-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.58
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[5-(4-methyl-3-pyridinyl)-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-2-yl]butan-1-one?

The IUPAC name of 1-[5-[2-[5-(4-methyl-3-pyridinyl)-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-2-yl]butan-1-one (CID 166866231) is 1-[5-[2-[5-(4-methyl-3-pyridinyl)-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-2-yl]butan-1-one.

What is the SMILES notation for 1-[5-[2-[5-(4-methyl-3-pyridinyl)-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-2-yl]butan-1-one?

The canonical SMILES for 1-[5-[2-[5-(4-methyl-3-pyridinyl)-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-2-yl]butan-1-one is CCCC(=O)c1ccc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cnccc6C)cc45)nc23)s1.

What is the InChIKey of 1-[5-[2-[5-(4-methyl-3-pyridinyl)-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-2-yl]butan-1-one?

The InChIKey is BKCBITUCOJBIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6OS/c1-3-4-22(34)24-8-7-23(35-24)19-13-29-14-21-25(19)31-27(30-21)26-17-11-16(5-6-20(17)32-33-26)18-12-28-10-9-15(18)2/h5-14H,3-4H2,1-2H3,(H,30,31)(H,32,33).

What are the key properties of 1-[5-[2-[5-(4-methyl-3-pyridinyl)-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-2-yl]butan-1-one?

1-[5-[2-[5-(4-methyl-3-pyridinyl)-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-2-yl]butan-1-one has a molecular weight of 478.58 g/mol, XLogP of 6.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-[5-(4-methyl-3-pyridinyl)-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-2-yl]butan-1-one is sourced from PubChem (CID 166866231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).