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

C24H23F3N6O — CID 134391183

IUPAC[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol
SMILESCc1cn(-c2ccc(-c3cc(C)c(N[C@@H](C)c4ccccc4C(F)(F)F)nn3)nc2CO)cn1
InChIInChI=1S/C24H23F3N6O/c1-14-10-20(19-8-9-22(21(12-34)30-19)33-11-15(2)28-13-33)31-32-23(14)29-16(3)17-6-4-5-7-18(17)24(25,26)27/h4-11,13,16,34H,12H2,1-3H3,(H,29,32)/t16-/m0/s1
InChIKeyKEGUOKBENDRWHP-INIZCTEOSA-N
MW468.48 g/mol
LogP5.03
Rot. Bonds6

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

[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol (PubChem CID 134391183) has the molecular formula C24H23F3N6O and a molecular weight of 468.48 g/mol. Its IUPAC name is [3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol.

Molecular Properties

Compound Name[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol
PubChem CID134391183
Molecular FormulaC24H23F3N6O
Molecular Weight468.48 g/mol
Exact Mass468.19
IUPAC Name[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol
SMILESCc1cn(-c2ccc(-c3cc(C)c(N[C@@H](C)c4ccccc4C(F)(F)F)nn3)nc2CO)cn1
InChIInChI=1S/C24H23F3N6O/c1-14-10-20(19-8-9-22(21(12-34)30-19)33-11-15(2)28-13-33)31-32-23(14)29-16(3)17-6-4-5-7-18(17)24(25,26)27/h4-11,13,16,34H,12H2,1-3H3,(H,29,32)/t16-/m0/s1
InChIKeyKEGUOKBENDRWHP-INIZCTEOSA-N
XLogP5.03
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.48
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol?
The IUPAC name of [3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol (CID 134391183) is [3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol.
What is the SMILES notation for [3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol?
The canonical SMILES for [3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol is Cc1cn(-c2ccc(-c3cc(C)c(N[C@@H](C)c4ccccc4C(F)(F)F)nn3)nc2CO)cn1.
What is the InChIKey of [3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol?
The InChIKey is KEGUOKBENDRWHP-INIZCTEOSA-N. The full InChI is InChI=1S/C24H23F3N6O/c1-14-10-20(19-8-9-22(21(12-34)30-19)33-11-15(2)28-13-33)31-32-23(14)29-16(3)17-6-4-5-7-18(17)24(25,26)27/h4-11,13,16,34H,12H2,1-3H3,(H,29,32)/t16-/m0/s1.
What are the key properties of [3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol?
[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol has a molecular weight of 468.48 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol is sourced from PubChem (CID 134391183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).