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

C29H28FN7OS — CID 138612336

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

1-[[5-[7-fluoro-3-[7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol (PubChem CID 138612336) has the molecular formula C29H28FN7OS and a molecular weight of 541.66 g/mol. Its IUPAC name is 1-[[5-[7-fluoro-3-[7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol.

Molecular Properties

• Compound Name: 1-[[5-[7-fluoro-3-[7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol
• PubChem CID: 138612336
• Molecular Formula: C29H28FN7OS
• Molecular Weight: 541.66 g/mol
• Exact Mass: 541.21
• IUPAC Name: 1-[[5-[7-fluoro-3-[7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol
• SMILES: Cc1ccc(-c2ccnc3nc(-c4[nH]nc5c(F)cc(-c6cncc(NC(O)CC(C)(C)C)c6)cc45)[nH]c23)s1
• InChI: InChI=1S/C29H28FN7OS/c1-15-5-6-22(39-15)19-7-8-32-27-25(19)34-28(35-27)26-20-10-16(11-21(30)24(20)36-37-26)17-9-18(14-31-13-17)33-23(38)12-29(2,3)4/h5-11,13-14,23,33,38H,12H2,1-4H3,(H,36,37)(H,32,34,35)
• InChIKey: KMGNHHCYJOFSBM-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 115.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.66
LogP ≤ 5	6.91
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-[7-fluoro-3-[7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol?

The IUPAC name of 1-[[5-[7-fluoro-3-[7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol (CID 138612336) is 1-[[5-[7-fluoro-3-[7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol.

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

The canonical SMILES for 1-[[5-[7-fluoro-3-[7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol is Cc1ccc(-c2ccnc3nc(-c4[nH]nc5c(F)cc(-c6cncc(NC(O)CC(C)(C)C)c6)cc45)[nH]c23)s1.

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

The InChIKey is KMGNHHCYJOFSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN7OS/c1-15-5-6-22(39-15)19-7-8-32-27-25(19)34-28(35-27)26-20-10-16(11-21(30)24(20)36-37-26)17-9-18(14-31-13-17)33-23(38)12-29(2,3)4/h5-11,13-14,23,33,38H,12H2,1-4H3,(H,36,37)(H,32,34,35).

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

1-[[5-[7-fluoro-3-[7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol has a molecular weight of 541.66 g/mol, XLogP of 6.91, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[7-fluoro-3-[7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol is sourced from PubChem (CID 138612336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).