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

C24H22F2N8O — CID 168991681

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

(1S)-1-[2-[3-(1-fluoroethyl)-5-methylpyrazol-1-yl]-6-[6-fluoro-5-(pyridazin-3-ylamino)benzimidazol-1-yl]-3-pyridinyl]ethanol (PubChem CID 168991681) has the molecular formula C24H22F2N8O and a molecular weight of 476.49 g/mol. Its IUPAC name is (1S)-1-[2-[3-(1-fluoroethyl)-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-(1-fluoroethyl)-5-methylpyrazol-1-yl]-6-[6-fluoro-5-(pyridazin-3-ylamino)benzimidazol-1-yl]-3-pyridinyl]ethanol
• PubChem CID: 168991681
• Molecular Formula: C24H22F2N8O
• Molecular Weight: 476.49 g/mol
• Exact Mass: 476.19
• IUPAC Name: (1S)-1-[2-[3-(1-fluoroethyl)-5-methylpyrazol-1-yl]-6-[6-fluoro-5-(pyridazin-3-ylamino)benzimidazol-1-yl]-3-pyridinyl]ethanol
• SMILES: Cc1cc(C(C)F)nn1-c1nc(-n2cnc3cc(Nc4cccnn4)c(F)cc32)ccc1[C@H](C)O
• InChI: InChI=1S/C24H22F2N8O/c1-13-9-18(14(2)25)32-34(13)24-16(15(3)35)6-7-23(30-24)33-12-27-20-11-19(17(26)10-21(20)33)29-22-5-4-8-28-31-22/h4-12,14-15,35H,1-3H3,(H,29,31)/t14?,15-/m0/s1
• InChIKey: YGERNRPZALDMHK-LOACHALJSA-N
• XLogP: 4.67
• TPSA: 106.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.49
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-[3-(1-fluoroethyl)-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-(1-fluoroethyl)-5-methylpyrazol-1-yl]-6-[6-fluoro-5-(pyridazin-3-ylamino)benzimidazol-1-yl]-3-pyridinyl]ethanol (CID 168991681) is (1S)-1-[2-[3-(1-fluoroethyl)-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-(1-fluoroethyl)-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-(1-fluoroethyl)-5-methylpyrazol-1-yl]-6-[6-fluoro-5-(pyridazin-3-ylamino)benzimidazol-1-yl]-3-pyridinyl]ethanol is Cc1cc(C(C)F)nn1-c1nc(-n2cnc3cc(Nc4cccnn4)c(F)cc32)ccc1[C@H](C)O.

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

The InChIKey is YGERNRPZALDMHK-LOACHALJSA-N. The full InChI is InChI=1S/C24H22F2N8O/c1-13-9-18(14(2)25)32-34(13)24-16(15(3)35)6-7-23(30-24)33-12-27-20-11-19(17(26)10-21(20)33)29-22-5-4-8-28-31-22/h4-12,14-15,35H,1-3H3,(H,29,31)/t14?,15-/m0/s1.

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

(1S)-1-[2-[3-(1-fluoroethyl)-5-methylpyrazol-1-yl]-6-[6-fluoro-5-(pyridazin-3-ylamino)benzimidazol-1-yl]-3-pyridinyl]ethanol has a molecular weight of 476.49 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[2-[3-(1-fluoroethyl)-5-methylpyrazol-1-yl]-6-[6-fluoro-5-(pyridazin-3-ylamino)benzimidazol-1-yl]-3-pyridinyl]ethanol is sourced from PubChem (CID 168991681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).