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

C25H25F3N6O — CID 134391168

IUPAC[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
InChIInChI=1S/C25H25F3N6O/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/h5-11,13,17,35H,12H2,1-4H3,(H,30,33)/t17-/m0/s1
InChIKeyLTTFSHVTAWAFAN-KRWDZBQOSA-N
MW482.51 g/mol
LogP5.33
Rot. Bonds6

About [3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-[3-methyl-5-(trifluoromethyl)phenyl]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 134391168) has the molecular formula C25H25F3N6O and a molecular weight of 482.51 g/mol. Its IUPAC name is [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[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 CID134391168
Molecular FormulaC25H25F3N6O
Molecular Weight482.51 g/mol
Exact Mass482.20
IUPAC Name[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
InChIInChI=1S/C25H25F3N6O/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/h5-11,13,17,35H,12H2,1-4H3,(H,30,33)/t17-/m0/s1
InChIKeyLTTFSHVTAWAFAN-KRWDZBQOSA-N
XLogP5.33
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.51
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [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 [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) is [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 [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 [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.
What is the InChIKey of [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 LTTFSHVTAWAFAN-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H25F3N6O/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/h5-11,13,17,35H,12H2,1-4H3,(H,30,33)/t17-/m0/s1.
What are the key properties of [3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-[3-methyl-5-(trifluoromethyl)phenyl]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 482.51 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 134391168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).