3-methyl-2-[5-methyl-6-[[(3S)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol

C19H23F3N4O — CID 155284541

IUPAC3-methyl-2-[5-methyl-6-[[(3S)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol
SMILESCc1cc(-c2c(C)cc(C(F)(F)F)cc2O)nnc1N[C@H]1CCCN(C)C1
InChIInChI=1S/C19H23F3N4O/c1-11-7-13(19(20,21)22)9-16(27)17(11)15-8-12(2)18(25-24-15)23-14-5-4-6-26(3)10-14/h7-9,14,27H,4-6,10H2,1-3H3,(H,23,25)/t14-/m0/s1
InChIKeyMTNPMPXBDIBBDU-AWEZNQCLSA-N
MW380.41 g/mol
LogP3.99
Rot. Bonds3

About 3-methyl-2-[5-methyl-6-[[(3S)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol

3-methyl-2-[5-methyl-6-[[(3S)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol (PubChem CID 155284541) has the molecular formula C19H23F3N4O and a molecular weight of 380.41 g/mol. Its IUPAC name is 3-methyl-2-[5-methyl-6-[[(3S)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name3-methyl-2-[5-methyl-6-[[(3S)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol
PubChem CID155284541
Molecular FormulaC19H23F3N4O
Molecular Weight380.41 g/mol
Exact Mass380.18
IUPAC Name3-methyl-2-[5-methyl-6-[[(3S)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol
SMILESCc1cc(-c2c(C)cc(C(F)(F)F)cc2O)nnc1N[C@H]1CCCN(C)C1
InChIInChI=1S/C19H23F3N4O/c1-11-7-13(19(20,21)22)9-16(27)17(11)15-8-12(2)18(25-24-15)23-14-5-4-6-26(3)10-14/h7-9,14,27H,4-6,10H2,1-3H3,(H,23,25)/t14-/m0/s1
InChIKeyMTNPMPXBDIBBDU-AWEZNQCLSA-N
XLogP3.99
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-(hydroxymethyl)-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
CID 170764620
3-methyl-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-5,7-dihydrofuro[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 167137603
3-methyl-2-[6-[(1-methylpyrrolidin-3-yl)amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 155319514
3-[[(3S)-1-ethylpiperidin-3-yl]amino]-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazine-4-carbonitrile
CID 155284607
3-methyl-2-[5-methyl-3-[(1-methylpiperidin-3-yl)amino]-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
CID 170258663
5-chloro-2-[5-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]phenol
CID 170381656
3-methyl-2-[6-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 155284533
5-[2-methoxy-6-methyl-4-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-3-yl)imidazo[1,2-d][1,2,4]triazin-8-amine
CID 177182534
2-[4-[[(3S)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852579
2-[1-methyl-7-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[2,3-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
CID 170260018
5-chloro-3-methyl-2-[3-[(1-methylpiperidin-3-yl)amino]-1,2,4-triazin-6-yl]phenol
CID 170156002
2-[6-[[1-(2-hydroxypropyl)piperidin-3-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
CID 155284573

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[5-methyl-6-[[(3S)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 3-methyl-2-[5-methyl-6-[[(3S)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol (CID 155284541) is 3-methyl-2-[5-methyl-6-[[(3S)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 3-methyl-2-[5-methyl-6-[[(3S)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 3-methyl-2-[5-methyl-6-[[(3S)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol is Cc1cc(-c2c(C)cc(C(F)(F)F)cc2O)nnc1N[C@H]1CCCN(C)C1.
What is the InChIKey of 3-methyl-2-[5-methyl-6-[[(3S)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol?
The InChIKey is MTNPMPXBDIBBDU-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H23F3N4O/c1-11-7-13(19(20,21)22)9-16(27)17(11)15-8-12(2)18(25-24-15)23-14-5-4-6-26(3)10-14/h7-9,14,27H,4-6,10H2,1-3H3,(H,23,25)/t14-/m0/s1.
What are the key properties of 3-methyl-2-[5-methyl-6-[[(3S)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol?
3-methyl-2-[5-methyl-6-[[(3S)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol has a molecular weight of 380.41 g/mol, XLogP of 3.99, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[5-methyl-6-[[(3S)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 155284541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).