1,1,1,3,3,3-hexafluoro-2-[[4-methyl-5-[7-[4-(pyrimidin-2-ylamino)sulfanylanilino]-2,6-naphthyridin-1-yl]indazol-1-yl]methyl]propan-2-ol

C30H22F6N8OS — CID 172600625

About 1,1,1,3,3,3-hexafluoro-2-[[4-methyl-5-[7-[4-(pyrimidin-2-ylamino)sulfanylanilino]-2,6-naphthyridin-1-yl]indazol-1-yl]methyl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[[4-methyl-5-[7-[4-(pyrimidin-2-ylamino)sulfanylanilino]-2,6-naphthyridin-1-yl]indazol-1-yl]methyl]propan-2-ol (PubChem CID 172600625) has the molecular formula C30H22F6N8OS and a molecular weight of 656.62 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[[4-methyl-5-[7-[4-(pyrimidin-2-ylamino)sulfanylanilino]-2,6-naphthyridin-1-yl]indazol-1-yl]methyl]propan-2-ol.

Molecular Properties

• Compound Name: 1,1,1,3,3,3-hexafluoro-2-[[4-methyl-5-[7-[4-(pyrimidin-2-ylamino)sulfanylanilino]-2,6-naphthyridin-1-yl]indazol-1-yl]methyl]propan-2-ol
• PubChem CID: 172600625
• Molecular Formula: C30H22F6N8OS
• Molecular Weight: 656.62 g/mol
• Exact Mass: 656.15
• IUPAC Name: 1,1,1,3,3,3-hexafluoro-2-[[4-methyl-5-[7-[4-(pyrimidin-2-ylamino)sulfanylanilino]-2,6-naphthyridin-1-yl]indazol-1-yl]methyl]propan-2-ol
• SMILES: Cc1c(-c2nccc3cnc(Nc4ccc(SNc5ncccn5)cc4)cc23)ccc2c1cnn2CC(O)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C30H22F6N8OS/c1-17-21(7-8-24-23(17)15-41-44(24)16-28(45,29(31,32)33)30(34,35)36)26-22-13-25(40-14-18(22)9-12-37-26)42-19-3-5-20(6-4-19)46-43-27-38-10-2-11-39-27/h2-15,45H,16H2,1H3,(H,40,42)(H,38,39,43)
• InChIKey: GDPRAEJJZOEUOE-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 113.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.62
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[[4-methyl-5-[7-[4-(pyrimidin-2-ylamino)sulfanylanilino]-2,6-naphthyridin-1-yl]indazol-1-yl]methyl]propan-2-ol?

The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[[4-methyl-5-[7-[4-(pyrimidin-2-ylamino)sulfanylanilino]-2,6-naphthyridin-1-yl]indazol-1-yl]methyl]propan-2-ol (CID 172600625) is 1,1,1,3,3,3-hexafluoro-2-[[4-methyl-5-[7-[4-(pyrimidin-2-ylamino)sulfanylanilino]-2,6-naphthyridin-1-yl]indazol-1-yl]methyl]propan-2-ol.

What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[[4-methyl-5-[7-[4-(pyrimidin-2-ylamino)sulfanylanilino]-2,6-naphthyridin-1-yl]indazol-1-yl]methyl]propan-2-ol?

The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[[4-methyl-5-[7-[4-(pyrimidin-2-ylamino)sulfanylanilino]-2,6-naphthyridin-1-yl]indazol-1-yl]methyl]propan-2-ol is Cc1c(-c2nccc3cnc(Nc4ccc(SNc5ncccn5)cc4)cc23)ccc2c1cnn2CC(O)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[[4-methyl-5-[7-[4-(pyrimidin-2-ylamino)sulfanylanilino]-2,6-naphthyridin-1-yl]indazol-1-yl]methyl]propan-2-ol?

The InChIKey is GDPRAEJJZOEUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F6N8OS/c1-17-21(7-8-24-23(17)15-41-44(24)16-28(45,29(31,32)33)30(34,35)36)26-22-13-25(40-14-18(22)9-12-37-26)42-19-3-5-20(6-4-19)46-43-27-38-10-2-11-39-27/h2-15,45H,16H2,1H3,(H,40,42)(H,38,39,43).

What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[[4-methyl-5-[7-[4-(pyrimidin-2-ylamino)sulfanylanilino]-2,6-naphthyridin-1-yl]indazol-1-yl]methyl]propan-2-ol?

1,1,1,3,3,3-hexafluoro-2-[[4-methyl-5-[7-[4-(pyrimidin-2-ylamino)sulfanylanilino]-2,6-naphthyridin-1-yl]indazol-1-yl]methyl]propan-2-ol has a molecular weight of 656.62 g/mol, XLogP of 7.46, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1,3,3,3-hexafluoro-2-[[4-methyl-5-[7-[4-(pyrimidin-2-ylamino)sulfanylanilino]-2,6-naphthyridin-1-yl]indazol-1-yl]methyl]propan-2-ol is sourced from PubChem (CID 172600625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).