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

C24H25FN6O — CID 134391189

IUPAC[6-[6-[[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol
SMILESCC1=C(C=C(C=C1)[C@H](C)NC2=NN=C(C=C2C)C3=NC(=C(C=C3)N4C=C(N=C4)C)CO)F
InChIInChI=1S/C24H25FN6O/c1-14-5-6-18(10-19(14)25)17(4)27-24-15(2)9-21(29-30-24)20-7-8-23(22(12-32)28-20)31-11-16(3)26-13-31/h5-11,13,17,32H,12H2,1-4H3,(H,27,30)/t17-/m0/s1
InChIKeyVKZAUAZCICSQFH-KRWDZBQOSA-N
MW432.50 g/mol
LogP2.80
Rot. Bonds6

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

[6-[6-[[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol (PubChem CID 134391189) has the molecular formula C24H25FN6O and a molecular weight of 432.50 g/mol. Its IUPAC name is [6-[6-[[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol.

Molecular Properties

Compound Name[6-[6-[[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol
PubChem CID134391189
Molecular FormulaC24H25FN6O
Molecular Weight432.50 g/mol
Exact Mass432.21
IUPAC Name[6-[6-[[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol
SMILESCC1=C(C=C(C=C1)[C@H](C)NC2=NN=C(C=C2C)C3=NC(=C(C=C3)N4C=C(N=C4)C)CO)F
InChIInChI=1S/C24H25FN6O/c1-14-5-6-18(10-19(14)25)17(4)27-24-15(2)9-21(29-30-24)20-7-8-23(22(12-32)28-20)31-11-16(3)26-13-31/h5-11,13,17,32H,12H2,1-4H3,(H,27,30)/t17-/m0/s1
InChIKeyVKZAUAZCICSQFH-KRWDZBQOSA-N
XLogP2.80
TPSA88.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity599

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [6-[6-[[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol?
The IUPAC name of [6-[6-[[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol (CID 134391189) is [6-[6-[[(1S)-1-(3-fluoro-4-methylphenyl)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-fluoro-4-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol?
The canonical SMILES for [6-[6-[[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol is CC1=C(C=C(C=C1)[C@H](C)NC2=NN=C(C=C2C)C3=NC(=C(C=C3)N4C=C(N=C4)C)CO)F.
What is the InChIKey of [6-[6-[[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol?
The InChIKey is VKZAUAZCICSQFH-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H25FN6O/c1-14-5-6-18(10-19(14)25)17(4)27-24-15(2)9-21(29-30-24)20-7-8-23(22(12-32)28-20)31-11-16(3)26-13-31/h5-11,13,17,32H,12H2,1-4H3,(H,27,30)/t17-/m0/s1.
What are the key properties of [6-[6-[[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol?
[6-[6-[[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol has a molecular weight of 432.50 g/mol, XLogP of 2.80, 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-fluoro-4-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol is sourced from PubChem (CID 134391189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).