(1S)-1-[2-[3-(difluoromethoxy)-5-methylpyrazol-1-yl]-6-[6-fluoro-5-(pyridazin-3-ylamino)benzimidazol-1-yl]-3-pyridinyl]ethanol

C23H19F3N8O2 — CID 168991368

About (1S)-1-[2-[3-(difluoromethoxy)-5-methylpyrazol-1-yl]-6-[6-fluoro-5-(pyridazin-3-ylamino)benzimidazol-1-yl]-3-pyridinyl]ethanol

(1S)-1-[2-[3-(difluoromethoxy)-5-methylpyrazol-1-yl]-6-[6-fluoro-5-(pyridazin-3-ylamino)benzimidazol-1-yl]-3-pyridinyl]ethanol (PubChem CID 168991368) has the molecular formula C23H19F3N8O2 and a molecular weight of 496.45 g/mol. Its IUPAC name is (1S)-1-[2-[3-(difluoromethoxy)-5-methylpyrazol-1-yl]-6-[6-fluoro-5-(pyridazin-3-ylamino)benzimidazol-1-yl]-3-pyridinyl]ethanol.

Molecular Properties

• Compound Name: (1S)-1-[2-[3-(difluoromethoxy)-5-methylpyrazol-1-yl]-6-[6-fluoro-5-(pyridazin-3-ylamino)benzimidazol-1-yl]-3-pyridinyl]ethanol
• PubChem CID: 168991368
• Molecular Formula: C23H19F3N8O2
• Molecular Weight: 496.45 g/mol
• Exact Mass: 496.16
• IUPAC Name: (1S)-1-[2-[3-(difluoromethoxy)-5-methylpyrazol-1-yl]-6-[6-fluoro-5-(pyridazin-3-ylamino)benzimidazol-1-yl]-3-pyridinyl]ethanol
• SMILES: Cc1cc(OC(F)F)nn1-c1nc(-n2cnc3cc(Nc4cccnn4)c(F)cc32)ccc1[C@H](C)O
• InChI: InChI=1S/C23H19F3N8O2/c1-12-8-21(36-23(25)26)32-34(12)22-14(13(2)35)5-6-20(30-22)33-11-27-17-10-16(15(24)9-18(17)33)29-19-4-3-7-28-31-19/h3-11,13,23,35H,1-2H3,(H,29,31)/t13-/m0/s1
• InChIKey: LJVCGJDURKFQQO-ZDUSSCGKSA-N
• XLogP: 4.24
• TPSA: 115.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.45
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-[3-(difluoromethoxy)-5-methylpyrazol-1-yl]-6-[6-fluoro-5-(pyridazin-3-ylamino)benzimidazol-1-yl]-3-pyridinyl]ethanol?

The IUPAC name of (1S)-1-[2-[3-(difluoromethoxy)-5-methylpyrazol-1-yl]-6-[6-fluoro-5-(pyridazin-3-ylamino)benzimidazol-1-yl]-3-pyridinyl]ethanol (CID 168991368) is (1S)-1-[2-[3-(difluoromethoxy)-5-methylpyrazol-1-yl]-6-[6-fluoro-5-(pyridazin-3-ylamino)benzimidazol-1-yl]-3-pyridinyl]ethanol.

What is the SMILES notation for (1S)-1-[2-[3-(difluoromethoxy)-5-methylpyrazol-1-yl]-6-[6-fluoro-5-(pyridazin-3-ylamino)benzimidazol-1-yl]-3-pyridinyl]ethanol?

The canonical SMILES for (1S)-1-[2-[3-(difluoromethoxy)-5-methylpyrazol-1-yl]-6-[6-fluoro-5-(pyridazin-3-ylamino)benzimidazol-1-yl]-3-pyridinyl]ethanol is Cc1cc(OC(F)F)nn1-c1nc(-n2cnc3cc(Nc4cccnn4)c(F)cc32)ccc1[C@H](C)O.

What is the InChIKey of (1S)-1-[2-[3-(difluoromethoxy)-5-methylpyrazol-1-yl]-6-[6-fluoro-5-(pyridazin-3-ylamino)benzimidazol-1-yl]-3-pyridinyl]ethanol?

The InChIKey is LJVCGJDURKFQQO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H19F3N8O2/c1-12-8-21(36-23(25)26)32-34(12)22-14(13(2)35)5-6-20(30-22)33-11-27-17-10-16(15(24)9-18(17)33)29-19-4-3-7-28-31-19/h3-11,13,23,35H,1-2H3,(H,29,31)/t13-/m0/s1.

What are the key properties of (1S)-1-[2-[3-(difluoromethoxy)-5-methylpyrazol-1-yl]-6-[6-fluoro-5-(pyridazin-3-ylamino)benzimidazol-1-yl]-3-pyridinyl]ethanol?

(1S)-1-[2-[3-(difluoromethoxy)-5-methylpyrazol-1-yl]-6-[6-fluoro-5-(pyridazin-3-ylamino)benzimidazol-1-yl]-3-pyridinyl]ethanol has a molecular weight of 496.45 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[2-[3-(difluoromethoxy)-5-methylpyrazol-1-yl]-6-[6-fluoro-5-(pyridazin-3-ylamino)benzimidazol-1-yl]-3-pyridinyl]ethanol is sourced from PubChem (CID 168991368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).