1-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-6-[6-[(2S)-3-(6-methylpyridazin-3-yl)butan-2-yl]benzimidazol-1-yl]-3-pyridinyl]ethanone

C28H27F2N7O — CID 170073809

About 1-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-6-[6-[(2S)-3-(6-methylpyridazin-3-yl)butan-2-yl]benzimidazol-1-yl]-3-pyridinyl]ethanone

1-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-6-[6-[(2S)-3-(6-methylpyridazin-3-yl)butan-2-yl]benzimidazol-1-yl]-3-pyridinyl]ethanone (PubChem CID 170073809) has the molecular formula C28H27F2N7O and a molecular weight of 515.57 g/mol. Its IUPAC name is 1-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-6-[6-[(2S)-3-(6-methylpyridazin-3-yl)butan-2-yl]benzimidazol-1-yl]-3-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 1-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-6-[6-[(2S)-3-(6-methylpyridazin-3-yl)butan-2-yl]benzimidazol-1-yl]-3-pyridinyl]ethanone
• PubChem CID: 170073809
• Molecular Formula: C28H27F2N7O
• Molecular Weight: 515.57 g/mol
• Exact Mass: 515.22
• IUPAC Name: 1-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-6-[6-[(2S)-3-(6-methylpyridazin-3-yl)butan-2-yl]benzimidazol-1-yl]-3-pyridinyl]ethanone
• SMILES: CC(=O)c1ccc(-n2cnc3ccc([C@@H](C)C(C)c4ccc(C)nn4)cc32)nc1-n1nc(C(F)F)cc1C
• InChI: InChI=1S/C28H27F2N7O/c1-15-6-9-22(34-33-15)18(4)17(3)20-7-10-23-25(13-20)36(14-31-23)26-11-8-21(19(5)38)28(32-26)37-16(2)12-24(35-37)27(29)30/h6-14,17-18,27H,1-5H3/t17-,18?/m0/s1
• InChIKey: ADBNOZSBWWAFHC-ZENAZSQFSA-N
• XLogP: 6.06
• TPSA: 91.38 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.57
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-6-[6-[(2S)-3-(6-methylpyridazin-3-yl)butan-2-yl]benzimidazol-1-yl]-3-pyridinyl]ethanone?

The IUPAC name of 1-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-6-[6-[(2S)-3-(6-methylpyridazin-3-yl)butan-2-yl]benzimidazol-1-yl]-3-pyridinyl]ethanone (CID 170073809) is 1-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-6-[6-[(2S)-3-(6-methylpyridazin-3-yl)butan-2-yl]benzimidazol-1-yl]-3-pyridinyl]ethanone.

What is the SMILES notation for 1-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-6-[6-[(2S)-3-(6-methylpyridazin-3-yl)butan-2-yl]benzimidazol-1-yl]-3-pyridinyl]ethanone?

The canonical SMILES for 1-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-6-[6-[(2S)-3-(6-methylpyridazin-3-yl)butan-2-yl]benzimidazol-1-yl]-3-pyridinyl]ethanone is CC(=O)c1ccc(-n2cnc3ccc([C@@H](C)C(C)c4ccc(C)nn4)cc32)nc1-n1nc(C(F)F)cc1C.

What is the InChIKey of 1-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-6-[6-[(2S)-3-(6-methylpyridazin-3-yl)butan-2-yl]benzimidazol-1-yl]-3-pyridinyl]ethanone?

The InChIKey is ADBNOZSBWWAFHC-ZENAZSQFSA-N. The full InChI is InChI=1S/C28H27F2N7O/c1-15-6-9-22(34-33-15)18(4)17(3)20-7-10-23-25(13-20)36(14-31-23)26-11-8-21(19(5)38)28(32-26)37-16(2)12-24(35-37)27(29)30/h6-14,17-18,27H,1-5H3/t17-,18?/m0/s1.

What are the key properties of 1-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-6-[6-[(2S)-3-(6-methylpyridazin-3-yl)butan-2-yl]benzimidazol-1-yl]-3-pyridinyl]ethanone?

1-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-6-[6-[(2S)-3-(6-methylpyridazin-3-yl)butan-2-yl]benzimidazol-1-yl]-3-pyridinyl]ethanone has a molecular weight of 515.57 g/mol, XLogP of 6.06, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-6-[6-[(2S)-3-(6-methylpyridazin-3-yl)butan-2-yl]benzimidazol-1-yl]-3-pyridinyl]ethanone is sourced from PubChem (CID 170073809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).