1-[[5-[3-[7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol

C28H26FN7OS — CID 137316581

About 1-[[5-[3-[7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol

1-[[5-[3-[7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol (PubChem CID 137316581) has the molecular formula C28H26FN7OS and a molecular weight of 527.63 g/mol. Its IUPAC name is 1-[[5-[3-[7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol.

Molecular Properties

• Compound Name: 1-[[5-[3-[7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol
• PubChem CID: 137316581
• Molecular Formula: C28H26FN7OS
• Molecular Weight: 527.63 g/mol
• Exact Mass: 527.19
• IUPAC Name: 1-[[5-[3-[7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol
• SMILES: CC(C)(C)CC(O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5nccc(-c6ccc(F)s6)c5[nH]4)c3c2)c1
• InChI: InChI=1S/C28H26FN7OS/c1-28(2,3)12-23(37)32-17-10-16(13-30-14-17)15-4-5-20-19(11-15)25(36-35-20)27-33-24-18(8-9-31-26(24)34-27)21-6-7-22(29)38-21/h4-11,13-14,23,32,37H,12H2,1-3H3,(H,35,36)(H,31,33,34)
• InChIKey: QBZNFTJURHMDNZ-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 115.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.63
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[3-[7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol?

The IUPAC name of 1-[[5-[3-[7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol (CID 137316581) is 1-[[5-[3-[7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol.

What is the SMILES notation for 1-[[5-[3-[7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol?

The canonical SMILES for 1-[[5-[3-[7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol is CC(C)(C)CC(O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5nccc(-c6ccc(F)s6)c5[nH]4)c3c2)c1.

What is the InChIKey of 1-[[5-[3-[7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol?

The InChIKey is QBZNFTJURHMDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN7OS/c1-28(2,3)12-23(37)32-17-10-16(13-30-14-17)15-4-5-20-19(11-15)25(36-35-20)27-33-24-18(8-9-31-26(24)34-27)21-6-7-22(29)38-21/h4-11,13-14,23,32,37H,12H2,1-3H3,(H,35,36)(H,31,33,34).

What are the key properties of 1-[[5-[3-[7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol?

1-[[5-[3-[7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol has a molecular weight of 527.63 g/mol, XLogP of 6.60, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[3-[7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol is sourced from PubChem (CID 137316581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).