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

C24H22F4N6O — CID 134391291

IUPAC[6-[6-[[(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol
SMILESCc1cn(-c2ccc(-c3cc(C)c(N[C@@H](C)c4ccc(F)c(C(F)(F)F)c4)nn3)nc2CO)cn1
InChIInChI=1S/C24H22F4N6O/c1-13-8-20(19-6-7-22(21(11-35)31-19)34-10-14(2)29-12-34)32-33-23(13)30-15(3)16-4-5-18(25)17(9-16)24(26,27)28/h4-10,12,15,35H,11H2,1-3H3,(H,30,33)/t15-/m0/s1
InChIKeyILHFJPOAIDGBSC-HNNXBMFYSA-N
MW486.47 g/mol
LogP5.16
Rot. Bonds6

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

[6-[6-[[(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol (PubChem CID 134391291) has the molecular formula C24H22F4N6O and a molecular weight of 486.47 g/mol. Its IUPAC name is [6-[6-[[(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol.

Molecular Properties

Compound Name[6-[6-[[(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol
PubChem CID134391291
Molecular FormulaC24H22F4N6O
Molecular Weight486.47 g/mol
Exact Mass486.18
IUPAC Name[6-[6-[[(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol
SMILESCc1cn(-c2ccc(-c3cc(C)c(N[C@@H](C)c4ccc(F)c(C(F)(F)F)c4)nn3)nc2CO)cn1
InChIInChI=1S/C24H22F4N6O/c1-13-8-20(19-6-7-22(21(11-35)31-19)34-10-14(2)29-12-34)32-33-23(13)30-15(3)16-4-5-18(25)17(9-16)24(26,27)28/h4-10,12,15,35H,11H2,1-3H3,(H,30,33)/t15-/m0/s1
InChIKeyILHFJPOAIDGBSC-HNNXBMFYSA-N
XLogP5.16
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.47
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[[5-(3-Propan-2-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-2-pyridinyl]methanol
CID 59186268
(3-(8-(6-(2-Methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)phenyl)methanol
CID 71451823
(S)-N-(1-(3,5-difluorophenyl)ethyl)-6-(6-methoxy-5-(4-methyl-1H-imidazol-1-yl)pyridin-2-yl)-4-methylpyridazin-3-amine
CID 134391603
6-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methyl-N-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]pyridazin-3-amine
CID 134391618
US10544143, Example 307
CID 138686828
[3-[4-(Pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]methanol
CID 118711858
[4-[4-(Pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]methanol
CID 118711860
[(3R)-3-cyclopropyl-3-[(3-fluorophenyl)methyl]-10-[6-(trifluoromethyl)-3-pyridinyl]-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]methanol
CID 118720432
[4-[6-[(3-Fluorophenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]phenyl]methanol
CID 122179543
(2S)-2-[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol
CID 137644802
(2S)-2-[[3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol
CID 137645947
(2S)-2-[[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol
CID 137658150

Frequently Asked Questions

What is the IUPAC name of [6-[6-[[(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol?
The IUPAC name of [6-[6-[[(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol (CID 134391291) is [6-[6-[[(1S)-1-[4-fluoro-3-(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-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol?
The canonical SMILES for [6-[6-[[(1S)-1-[4-fluoro-3-(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)c4ccc(F)c(C(F)(F)F)c4)nn3)nc2CO)cn1.
What is the InChIKey of [6-[6-[[(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol?
The InChIKey is ILHFJPOAIDGBSC-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H22F4N6O/c1-13-8-20(19-6-7-22(21(11-35)31-19)34-10-14(2)29-12-34)32-33-23(13)30-15(3)16-4-5-18(25)17(9-16)24(26,27)28/h4-10,12,15,35H,11H2,1-3H3,(H,30,33)/t15-/m0/s1.
What are the key properties of [6-[6-[[(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol?
[6-[6-[[(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol has a molecular weight of 486.47 g/mol, XLogP of 5.16, 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-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol is sourced from PubChem (CID 134391291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).