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

C97H103F3N24O5 — CID 157434628

IUPAC[2-[(1S)-1-[[6-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-yl]amino]ethyl]phenyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-(3-methylphenyl)ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-(4-methylphenyl)ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol
SMILESCc1cc([C@H](C)Nc2nnc(-c3ccc(-n4cnc(C)c4)c(CO)n3)cc2C)cc(C(F)(F)F)c1.Cc1ccc([C@H](C)Nc2nnc(-c3ccc(-n4cnc(C)c4)c(CO)n3)cc2C)cc1.Cc1cccc([C@H](C)Nc2nnc(-c3ccc(-n4cnc(C)c4)c(CO)n3)cc2C)c1.Cc1cn(-c2ccc(-c3cc(C)c(N[C@@H](C)c4ccccc4CO)nn3)nc2CO)cn1
InChIInChI=1S/C25H25F3N6O.C24H26N6O2.2C24H26N6O/c1-14-7-18(10-19(8-14)25(26,27)28)17(4)30-24-15(2)9-21(32-33-24)20-5-6-23(22(12-35)31-20)34-11-16(3)29-13-34;1-15-10-21(20-8-9-23(22(13-32)27-20)30-11-16(2)25-14-30)28-29-24(15)26-17(3)19-7-5-4-6-18(19)12-31;1-15-5-7-19(8-6-15)18(4)26-24-16(2)11-21(28-29-24)20-9-10-23(22(13-31)27-20)30-12-17(3)25-14-30;1-15-6-5-7-19(10-15)18(4)26-24-16(2)11-21(28-29-24)20-8-9-23(22(13-31)27-20)30-12-17(3)25-14-30/h5-11,13,17,35H,12H2,1-4H3,(H,30,33);4-11,14,17,31-32H,12-13H2,1-3H3,(H,26,29);2*5-12,14,18,31H,13H2,1-4H3,(H,26,29)/t2*17-;2*18-/m0000/s1
InChIKeyBQYJPIOCRVZYBO-LLKQKCEBSA-N
MW1742.05 g/mol
LogP17.46
Rot. Bonds25

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

[2-[(1S)-1-[[6-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-yl]amino]ethyl]phenyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-(3-methylphenyl)ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-(4-methylphenyl)ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol (PubChem CID 157434628) has the molecular formula C97H103F3N24O5 and a molecular weight of 1742.05 g/mol. Its IUPAC name is [2-[(1S)-1-[[6-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-yl]amino]ethyl]phenyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-(3-methylphenyl)ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-(4-methylphenyl)ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol.

Molecular Properties

Compound Name[2-[(1S)-1-[[6-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-yl]amino]ethyl]phenyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-(3-methylphenyl)ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-(4-methylphenyl)ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol
PubChem CID157434628
Molecular FormulaC97H103F3N24O5
Molecular Weight1742.05 g/mol
Exact Mass1740.85
IUPAC Name[2-[(1S)-1-[[6-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-yl]amino]ethyl]phenyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-(3-methylphenyl)ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-(4-methylphenyl)ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol
SMILESCc1cc([C@H](C)Nc2nnc(-c3ccc(-n4cnc(C)c4)c(CO)n3)cc2C)cc(C(F)(F)F)c1.Cc1ccc([C@H](C)Nc2nnc(-c3ccc(-n4cnc(C)c4)c(CO)n3)cc2C)cc1.Cc1cccc([C@H](C)Nc2nnc(-c3ccc(-n4cnc(C)c4)c(CO)n3)cc2C)c1.Cc1cn(-c2ccc(-c3cc(C)c(N[C@@H](C)c4ccccc4CO)nn3)nc2CO)cn1
InChIInChI=1S/C25H25F3N6O.C24H26N6O2.2C24H26N6O/c1-14-7-18(10-19(8-14)25(26,27)28)17(4)30-24-15(2)9-21(32-33-24)20-5-6-23(22(12-35)31-20)34-11-16(3)29-13-34;1-15-10-21(20-8-9-23(22(13-32)27-20)30-11-16(2)25-14-30)28-29-24(15)26-17(3)19-7-5-4-6-18(19)12-31;1-15-5-7-19(8-6-15)18(4)26-24-16(2)11-21(28-29-24)20-9-10-23(22(13-31)27-20)30-12-17(3)25-14-30;1-15-6-5-7-19(10-15)18(4)26-24-16(2)11-21(28-29-24)20-8-9-23(22(13-31)27-20)30-12-17(3)25-14-30/h5-11,13,17,35H,12H2,1-4H3,(H,30,33);4-11,14,17,31-32H,12-13H2,1-3H3,(H,26,29);2*5-12,14,18,31H,13H2,1-4H3,(H,26,29)/t2*17-;2*18-/m0000/s1
InChIKeyBQYJPIOCRVZYBO-LLKQKCEBSA-N
XLogP17.46
TPSA375.23 Ų
H-Bond Donors9
H-Bond Acceptors29
Rotatable Bonds25
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001742.05
LogP ≤ 517.46
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1029

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

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Related Compounds

2-(4-Fluorophenyl)-2-[2-[4-[3-[[4-[3-[[4-[4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]-3-methylpiperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]-4-[4-[5-[2-(4-fluorophenyl)-1-hydroxypropan-2-yl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-3-ium-6-yl]pyrazol-1-yl]methyl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-4-yl]piperazin-1-yl]pyrimidin-5-yl]propan-1-ol
CID 123217151
[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol
CID 134391168
[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 134391175
[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol
CID 134391183
[6-[6-[[(1S)-1-(3,5-difluoro-4-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol
CID 134391191
[6-[6-[[(1S)-1-(2,6-difluoro-4-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol
CID 134391198
[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol
CID 134391204
[6-[6-[[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol
CID 134391218
[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol
CID 134391281
[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
[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol
CID 134391289
[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

Frequently Asked Questions

What is the IUPAC name of [2-[(1S)-1-[[6-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-yl]amino]ethyl]phenyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-(3-methylphenyl)ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-(4-methylphenyl)ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol?
The IUPAC name of [2-[(1S)-1-[[6-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-yl]amino]ethyl]phenyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-(3-methylphenyl)ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-(4-methylphenyl)ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol (CID 157434628) is [2-[(1S)-1-[[6-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-yl]amino]ethyl]phenyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-(3-methylphenyl)ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-(4-methylphenyl)ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol.
What is the SMILES notation for [2-[(1S)-1-[[6-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-yl]amino]ethyl]phenyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-(3-methylphenyl)ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-(4-methylphenyl)ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol?
The canonical SMILES for [2-[(1S)-1-[[6-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-yl]amino]ethyl]phenyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-(3-methylphenyl)ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-(4-methylphenyl)ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol is Cc1cc([C@H](C)Nc2nnc(-c3ccc(-n4cnc(C)c4)c(CO)n3)cc2C)cc(C(F)(F)F)c1.Cc1ccc([C@H](C)Nc2nnc(-c3ccc(-n4cnc(C)c4)c(CO)n3)cc2C)cc1.Cc1cccc([C@H](C)Nc2nnc(-c3ccc(-n4cnc(C)c4)c(CO)n3)cc2C)c1.Cc1cn(-c2ccc(-c3cc(C)c(N[C@@H](C)c4ccccc4CO)nn3)nc2CO)cn1.
What is the InChIKey of [2-[(1S)-1-[[6-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-yl]amino]ethyl]phenyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-(3-methylphenyl)ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-(4-methylphenyl)ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol?
The InChIKey is BQYJPIOCRVZYBO-LLKQKCEBSA-N. The full InChI is InChI=1S/C25H25F3N6O.C24H26N6O2.2C24H26N6O/c1-14-7-18(10-19(8-14)25(26,27)28)17(4)30-24-15(2)9-21(32-33-24)20-5-6-23(22(12-35)31-20)34-11-16(3)29-13-34;1-15-10-21(20-8-9-23(22(13-32)27-20)30-11-16(2)25-14-30)28-29-24(15)26-17(3)19-7-5-4-6-18(19)12-31;1-15-5-7-19(8-6-15)18(4)26-24-16(2)11-21(28-29-24)20-9-10-23(22(13-31)27-20)30-12-17(3)25-14-30;1-15-6-5-7-19(10-15)18(4)26-24-16(2)11-21(28-29-24)20-8-9-23(22(13-31)27-20)30-12-17(3)25-14-30/h5-11,13,17,35H,12H2,1-4H3,(H,30,33);4-11,14,17,31-32H,12-13H2,1-3H3,(H,26,29);2*5-12,14,18,31H,13H2,1-4H3,(H,26,29)/t2*17-;2*18-/m0000/s1.
What are the key properties of [2-[(1S)-1-[[6-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-yl]amino]ethyl]phenyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-(3-methylphenyl)ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-(4-methylphenyl)ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol?
[2-[(1S)-1-[[6-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-yl]amino]ethyl]phenyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-(3-methylphenyl)ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-(4-methylphenyl)ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol has a molecular weight of 1742.05 g/mol, XLogP of 17.46, 25 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1S)-1-[[6-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-yl]amino]ethyl]phenyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-(3-methylphenyl)ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-(4-methylphenyl)ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol is sourced from PubChem (CID 157434628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).