[6-[6-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol

C₂₅H₂₂F₆N₆O — CID 134391284

About [6-[6-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol

[6-[6-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol (PubChem CID 134391284) has the molecular formula C₂₅H₂₂F₆N₆O and a molecular weight of 536.48 g/mol. Its IUPAC name is [6-[6-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol.

Molecular Properties

• Compound Name: [6-[6-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol
• PubChem CID: 134391284
• Molecular Formula: C₂₅H₂₂F₆N₆O
• Molecular Weight: 536.48 g/mol
• Exact Mass: 536.18
• IUPAC Name: [6-[6-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol
• SMILES: Cc1cn(-c2ccc(-c3cc(C)c(N[C@@H](C)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)nn3)nc2CO)cn1
• InChI: InChI=1S/C25H22F6N6O/c1-13-6-20(19-4-5-22(21(11-38)34-19)37-10-14(2)32-12-37)35-36-23(13)33-15(3)16-7-17(24(26,27)28)9-18(8-16)25(29,30)31/h4-10,12,15,38H,11H2,1-3H3,(H,33,36)/t15-/m0/s1
• InChIKey: HXGOQKYZPRGKOR-HNNXBMFYSA-N
• XLogP: 6.04
• TPSA: 88.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.48
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [6-[6-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol?

The IUPAC name of [6-[6-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol (CID 134391284) is [6-[6-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol.

What is the SMILES notation for [6-[6-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol?

The canonical SMILES for [6-[6-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol is Cc1cn(-c2ccc(-c3cc(C)c(N[C@@H](C)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)nn3)nc2CO)cn1.

What is the InChIKey of [6-[6-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol?

The InChIKey is HXGOQKYZPRGKOR-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H22F6N6O/c1-13-6-20(19-4-5-22(21(11-38)34-19)37-10-14(2)32-12-37)35-36-23(13)33-15(3)16-7-17(24(26,27)28)9-18(8-16)25(29,30)31/h4-10,12,15,38H,11H2,1-3H3,(H,33,36)/t15-/m0/s1.

What are the key properties of [6-[6-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol?

[6-[6-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol has a molecular weight of 536.48 g/mol, XLogP of 6.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[6-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol is sourced from PubChem (CID 134391284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 134391284 — identifiers, structure, computed properties (public domain)

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