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

C74H77ClF4N18O4 — CID 159574504

IUPAC[6-[6-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[6-[6-[[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;(1R)-1-[[6-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-yl]amino]-2-methyl-1-(4-methylphenyl)propan-2-ol
SMILESCc1ccc([C@@H](C)Nc2nnc(-c3ccc(-n4cnc(C)c4)c(CO)n3)cc2C)c(Cl)c1.Cc1ccc([C@@H](Nc2nnc(-c3ccc(-n4cnc(C)c4)c(CO)n3)cc2C)C(C)(C)O)cc1.Cc1cn(-c2ccc(-c3cc(C)c(N[C@@H](C)c4cccc(C(F)(F)F)c4F)nn3)nc2CO)cn1
InChIInChI=1S/C26H30N6O2.C24H25ClN6O.C24H22F4N6O/c1-16-6-8-19(9-7-16)24(26(4,5)34)29-25-17(2)12-21(30-31-25)20-10-11-23(22(14-33)28-20)32-13-18(3)27-15-32;1-14-5-6-18(19(25)9-14)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;1-13-9-19(18-7-8-21(20(11-35)31-18)34-10-14(2)29-12-34)32-33-23(13)30-15(3)16-5-4-6-17(22(16)25)24(26,27)28/h6-13,15,24,33-34H,14H2,1-5H3,(H,29,31);5-11,13,17,32H,12H2,1-4H3,(H,27,30);4-10,12,15,35H,11H2,1-3H3,(H,30,33)/t24-;17-;15-/m110/s1
InChIKeyMIFPJUCNRBRKNX-SBBXCZQTSA-N
MW1394.00 g/mol
LogP14.20
Rot. Bonds19

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

[6-[6-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[6-[6-[[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;(1R)-1-[[6-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-yl]amino]-2-methyl-1-(4-methylphenyl)propan-2-ol (PubChem CID 159574504) has the molecular formula C74H77ClF4N18O4 and a molecular weight of 1394.00 g/mol. Its IUPAC name is [6-[6-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[6-[6-[[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;(1R)-1-[[6-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-yl]amino]-2-methyl-1-(4-methylphenyl)propan-2-ol.

Molecular Properties

Compound Name[6-[6-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[6-[6-[[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;(1R)-1-[[6-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-yl]amino]-2-methyl-1-(4-methylphenyl)propan-2-ol
PubChem CID159574504
Molecular FormulaC74H77ClF4N18O4
Molecular Weight1394.00 g/mol
Exact Mass1392.60
IUPAC Name[6-[6-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[6-[6-[[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;(1R)-1-[[6-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-yl]amino]-2-methyl-1-(4-methylphenyl)propan-2-ol
SMILESCc1ccc([C@@H](C)Nc2nnc(-c3ccc(-n4cnc(C)c4)c(CO)n3)cc2C)c(Cl)c1.Cc1ccc([C@@H](Nc2nnc(-c3ccc(-n4cnc(C)c4)c(CO)n3)cc2C)C(C)(C)O)cc1.Cc1cn(-c2ccc(-c3cc(C)c(N[C@@H](C)c4cccc(C(F)(F)F)c4F)nn3)nc2CO)cn1
InChIInChI=1S/C26H30N6O2.C24H25ClN6O.C24H22F4N6O/c1-16-6-8-19(9-7-16)24(26(4,5)34)29-25-17(2)12-21(30-31-25)20-10-11-23(22(14-33)28-20)32-13-18(3)27-15-32;1-14-5-6-18(19(25)9-14)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;1-13-9-19(18-7-8-21(20(11-35)31-18)34-10-14(2)29-12-34)32-33-23(13)30-15(3)16-5-4-6-17(22(16)25)24(26,27)28/h6-13,15,24,33-34H,14H2,1-5H3,(H,29,31);5-11,13,17,32H,12H2,1-4H3,(H,27,30);4-10,12,15,35H,11H2,1-3H3,(H,30,33)/t24-;17-;15-/m110/s1
InChIKeyMIFPJUCNRBRKNX-SBBXCZQTSA-N
XLogP14.20
TPSA286.48 Ų
H-Bond Donors7
H-Bond Acceptors22
Rotatable Bonds19
Heavy Atoms101
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001394.00
LogP ≤ 514.20
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1022

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

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Frequently Asked Questions

What is the IUPAC name of [6-[6-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[6-[6-[[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;(1R)-1-[[6-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-yl]amino]-2-methyl-1-(4-methylphenyl)propan-2-ol?
The IUPAC name of [6-[6-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[6-[6-[[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;(1R)-1-[[6-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-yl]amino]-2-methyl-1-(4-methylphenyl)propan-2-ol (CID 159574504) is [6-[6-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[6-[6-[[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;(1R)-1-[[6-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-yl]amino]-2-methyl-1-(4-methylphenyl)propan-2-ol.
What is the SMILES notation for [6-[6-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[6-[6-[[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;(1R)-1-[[6-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-yl]amino]-2-methyl-1-(4-methylphenyl)propan-2-ol?
The canonical SMILES for [6-[6-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[6-[6-[[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;(1R)-1-[[6-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-yl]amino]-2-methyl-1-(4-methylphenyl)propan-2-ol is Cc1ccc([C@@H](C)Nc2nnc(-c3ccc(-n4cnc(C)c4)c(CO)n3)cc2C)c(Cl)c1.Cc1ccc([C@@H](Nc2nnc(-c3ccc(-n4cnc(C)c4)c(CO)n3)cc2C)C(C)(C)O)cc1.Cc1cn(-c2ccc(-c3cc(C)c(N[C@@H](C)c4cccc(C(F)(F)F)c4F)nn3)nc2CO)cn1.
What is the InChIKey of [6-[6-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[6-[6-[[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;(1R)-1-[[6-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-yl]amino]-2-methyl-1-(4-methylphenyl)propan-2-ol?
The InChIKey is MIFPJUCNRBRKNX-SBBXCZQTSA-N. The full InChI is InChI=1S/C26H30N6O2.C24H25ClN6O.C24H22F4N6O/c1-16-6-8-19(9-7-16)24(26(4,5)34)29-25-17(2)12-21(30-31-25)20-10-11-23(22(14-33)28-20)32-13-18(3)27-15-32;1-14-5-6-18(19(25)9-14)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;1-13-9-19(18-7-8-21(20(11-35)31-18)34-10-14(2)29-12-34)32-33-23(13)30-15(3)16-5-4-6-17(22(16)25)24(26,27)28/h6-13,15,24,33-34H,14H2,1-5H3,(H,29,31);5-11,13,17,32H,12H2,1-4H3,(H,27,30);4-10,12,15,35H,11H2,1-3H3,(H,30,33)/t24-;17-;15-/m110/s1.
What are the key properties of [6-[6-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[6-[6-[[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;(1R)-1-[[6-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-yl]amino]-2-methyl-1-(4-methylphenyl)propan-2-ol?
[6-[6-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[6-[6-[[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;(1R)-1-[[6-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-yl]amino]-2-methyl-1-(4-methylphenyl)propan-2-ol has a molecular weight of 1394.00 g/mol, XLogP of 14.20, 19 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[6-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[6-[6-[[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;(1R)-1-[[6-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-yl]amino]-2-methyl-1-(4-methylphenyl)propan-2-ol is sourced from PubChem (CID 159574504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).