[6-[6-[[(1S)-1-(3,4-difluoro-5-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[6-[6-[[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[6-[6-[2-(4-fluorophenyl)ethylamino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-[4-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol

C96H97F7N24O4 — CID 158647820

IUPAC[6-[6-[[(1S)-1-(3,4-difluoro-5-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[6-[6-[[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[6-[6-[2-(4-fluorophenyl)ethylamino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-[4-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol
SMILESCc1cn(-c2ccc(-c3cc(C)c(NCCc4ccc(F)cc4)nn3)nc2CO)cn1.Cc1cn(-c2ccc(-c3cc(C)c(N[C@@H](C)c4cc(C)c(F)c(F)c4)nn3)nc2CO)cn1.Cc1cn(-c2ccc(-c3cc(C)c(N[C@@H](C)c4ccc(C)c(C(F)(F)F)c4)nn3)nc2CO)cn1.Cc1cn(-c2ccc(-c3cc(C)c(N[C@@H](C)c4ccc(F)c(C)c4)nn3)nc2CO)cn1
InChIInChI=1S/C25H25F3N6O.C24H24F2N6O.C24H25FN6O.C23H23FN6O/c1-14-5-6-18(10-19(14)25(26,27)28)17(4)30-24-15(2)9-21(32-33-24)20-7-8-23(22(12-35)31-20)34-11-16(3)29-13-34;1-13-7-17(9-18(25)23(13)26)16(4)28-24-14(2)8-20(30-31-24)19-5-6-22(21(11-33)29-19)32-10-15(3)27-12-32;1-14-9-18(5-6-19(14)25)17(4)27-24-15(2)10-21(29-30-24)20-7-8-23(22(12-32)28-20)31-11-16(3)26-13-31;1-15-11-20(28-29-23(15)25-10-9-17-3-5-18(24)6-4-17)19-7-8-22(21(13-31)27-19)30-12-16(2)26-14-30/h5-11,13,17,35H,12H2,1-4H3,(H,30,33);5-10,12,16,33H,11H2,1-4H3,(H,28,31);5-11,13,17,32H,12H2,1-4H3,(H,27,30);3-8,11-12,14,31H,9-10,13H2,1-2H3,(H,25,29)/t17-;16-;17-;/m000./s1
InChIKeyIBEKWNNTNMAWRC-QKTOIHANSA-N
MW1783.98 g/mol
LogP18.01
Rot. Bonds25

About [6-[6-[[(1S)-1-(3,4-difluoro-5-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[6-[6-[[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[6-[6-[2-(4-fluorophenyl)ethylamino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-[4-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol

[6-[6-[[(1S)-1-(3,4-difluoro-5-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[6-[6-[[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[6-[6-[2-(4-fluorophenyl)ethylamino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-[4-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol (PubChem CID 158647820) has the molecular formula C96H97F7N24O4 and a molecular weight of 1783.98 g/mol. Its IUPAC name is [6-[6-[[(1S)-1-(3,4-difluoro-5-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[6-[6-[[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[6-[6-[2-(4-fluorophenyl)ethylamino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-[4-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol.

Molecular Properties

Compound Name[6-[6-[[(1S)-1-(3,4-difluoro-5-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[6-[6-[[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[6-[6-[2-(4-fluorophenyl)ethylamino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-[4-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol
PubChem CID158647820
Molecular FormulaC96H97F7N24O4
Molecular Weight1783.98 g/mol
Exact Mass1782.80
IUPAC Name[6-[6-[[(1S)-1-(3,4-difluoro-5-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[6-[6-[[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[6-[6-[2-(4-fluorophenyl)ethylamino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-[4-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol
SMILESCc1cn(-c2ccc(-c3cc(C)c(NCCc4ccc(F)cc4)nn3)nc2CO)cn1.Cc1cn(-c2ccc(-c3cc(C)c(N[C@@H](C)c4cc(C)c(F)c(F)c4)nn3)nc2CO)cn1.Cc1cn(-c2ccc(-c3cc(C)c(N[C@@H](C)c4ccc(C)c(C(F)(F)F)c4)nn3)nc2CO)cn1.Cc1cn(-c2ccc(-c3cc(C)c(N[C@@H](C)c4ccc(F)c(C)c4)nn3)nc2CO)cn1
InChIInChI=1S/C25H25F3N6O.C24H24F2N6O.C24H25FN6O.C23H23FN6O/c1-14-5-6-18(10-19(14)25(26,27)28)17(4)30-24-15(2)9-21(32-33-24)20-7-8-23(22(12-35)31-20)34-11-16(3)29-13-34;1-13-7-17(9-18(25)23(13)26)16(4)28-24-14(2)8-20(30-31-24)19-5-6-22(21(11-33)29-19)32-10-15(3)27-12-32;1-14-9-18(5-6-19(14)25)17(4)27-24-15(2)10-21(29-30-24)20-7-8-23(22(12-32)28-20)31-11-16(3)26-13-31;1-15-11-20(28-29-23(15)25-10-9-17-3-5-18(24)6-4-17)19-7-8-22(21(13-31)27-19)30-12-16(2)26-14-30/h5-11,13,17,35H,12H2,1-4H3,(H,30,33);5-10,12,16,33H,11H2,1-4H3,(H,28,31);5-11,13,17,32H,12H2,1-4H3,(H,27,30);3-8,11-12,14,31H,9-10,13H2,1-2H3,(H,25,29)/t17-;16-;17-;/m000./s1
InChIKeyIBEKWNNTNMAWRC-QKTOIHANSA-N
XLogP18.01
TPSA355.00 Ų
H-Bond Donors8
H-Bond Acceptors28
Rotatable Bonds25
Heavy Atoms131
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001783.98
LogP ≤ 518.01
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1028

Analyze [6-[6-[[(1S)-1-(3,4-difluoro-5-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[6-[6-[[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[6-[6-[2-(4-fluorophenyl)ethylamino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-[4-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[6-[[(1S)-1-(3,4-difluoro-5-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[6-[6-[[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[6-[6-[2-(4-fluorophenyl)ethylamino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-[4-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol?
The IUPAC name of [6-[6-[[(1S)-1-(3,4-difluoro-5-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[6-[6-[[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[6-[6-[2-(4-fluorophenyl)ethylamino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-[4-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol (CID 158647820) is [6-[6-[[(1S)-1-(3,4-difluoro-5-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[6-[6-[[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[6-[6-[2-(4-fluorophenyl)ethylamino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-[4-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol.
What is the SMILES notation for [6-[6-[[(1S)-1-(3,4-difluoro-5-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[6-[6-[[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[6-[6-[2-(4-fluorophenyl)ethylamino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-[4-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol?
The canonical SMILES for [6-[6-[[(1S)-1-(3,4-difluoro-5-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[6-[6-[[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[6-[6-[2-(4-fluorophenyl)ethylamino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-[4-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol is Cc1cn(-c2ccc(-c3cc(C)c(NCCc4ccc(F)cc4)nn3)nc2CO)cn1.Cc1cn(-c2ccc(-c3cc(C)c(N[C@@H](C)c4cc(C)c(F)c(F)c4)nn3)nc2CO)cn1.Cc1cn(-c2ccc(-c3cc(C)c(N[C@@H](C)c4ccc(C)c(C(F)(F)F)c4)nn3)nc2CO)cn1.Cc1cn(-c2ccc(-c3cc(C)c(N[C@@H](C)c4ccc(F)c(C)c4)nn3)nc2CO)cn1.
What is the InChIKey of [6-[6-[[(1S)-1-(3,4-difluoro-5-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[6-[6-[[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[6-[6-[2-(4-fluorophenyl)ethylamino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-[4-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol?
The InChIKey is IBEKWNNTNMAWRC-QKTOIHANSA-N. The full InChI is InChI=1S/C25H25F3N6O.C24H24F2N6O.C24H25FN6O.C23H23FN6O/c1-14-5-6-18(10-19(14)25(26,27)28)17(4)30-24-15(2)9-21(32-33-24)20-7-8-23(22(12-35)31-20)34-11-16(3)29-13-34;1-13-7-17(9-18(25)23(13)26)16(4)28-24-14(2)8-20(30-31-24)19-5-6-22(21(11-33)29-19)32-10-15(3)27-12-32;1-14-9-18(5-6-19(14)25)17(4)27-24-15(2)10-21(29-30-24)20-7-8-23(22(12-32)28-20)31-11-16(3)26-13-31;1-15-11-20(28-29-23(15)25-10-9-17-3-5-18(24)6-4-17)19-7-8-22(21(13-31)27-19)30-12-16(2)26-14-30/h5-11,13,17,35H,12H2,1-4H3,(H,30,33);5-10,12,16,33H,11H2,1-4H3,(H,28,31);5-11,13,17,32H,12H2,1-4H3,(H,27,30);3-8,11-12,14,31H,9-10,13H2,1-2H3,(H,25,29)/t17-;16-;17-;/m000./s1.
What are the key properties of [6-[6-[[(1S)-1-(3,4-difluoro-5-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[6-[6-[[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[6-[6-[2-(4-fluorophenyl)ethylamino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-[4-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol?
[6-[6-[[(1S)-1-(3,4-difluoro-5-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[6-[6-[[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[6-[6-[2-(4-fluorophenyl)ethylamino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-[4-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol has a molecular weight of 1783.98 g/mol, XLogP of 18.01, 25 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[6-[[(1S)-1-(3,4-difluoro-5-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[6-[6-[[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[6-[6-[2-(4-fluorophenyl)ethylamino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-[4-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol is sourced from PubChem (CID 158647820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).