2-[7-[(1-methylpiperidin-3-yl)amino]thieno[2,3-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol

C19H19F3N4OS — CID 166460017

IUPAC2-[7-[(1-methylpiperidin-3-yl)amino]thieno[2,3-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
SMILESCN1CCCC(Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3ccsc23)C1
InChIInChI=1S/C19H19F3N4OS/c1-26-7-2-3-12(10-26)23-18-17-14(6-8-28-17)16(24-25-18)13-5-4-11(9-15(13)27)19(20,21)22/h4-6,8-9,12,27H,2-3,7,10H2,1H3,(H,23,25)
InChIKeyIFDJWOHIGWPNRM-UHFFFAOYSA-N
MW408.45 g/mol
LogP4.59
Rot. Bonds3

About 2-[7-[(1-methylpiperidin-3-yl)amino]thieno[2,3-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol

2-[7-[(1-methylpiperidin-3-yl)amino]thieno[2,3-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol (PubChem CID 166460017) has the molecular formula C19H19F3N4OS and a molecular weight of 408.45 g/mol. Its IUPAC name is 2-[7-[(1-methylpiperidin-3-yl)amino]thieno[2,3-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[7-[(1-methylpiperidin-3-yl)amino]thieno[2,3-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
PubChem CID166460017
Molecular FormulaC19H19F3N4OS
Molecular Weight408.45 g/mol
Exact Mass408.12
IUPAC Name2-[7-[(1-methylpiperidin-3-yl)amino]thieno[2,3-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
SMILESCN1CCCC(Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3ccsc23)C1
InChIInChI=1S/C19H19F3N4OS/c1-26-7-2-3-12(10-26)23-18-17-14(6-8-28-17)16(24-25-18)13-5-4-11(9-15(13)27)19(20,21)22/h4-6,8-9,12,27H,2-3,7,10H2,1H3,(H,23,25)
InChIKeyIFDJWOHIGWPNRM-UHFFFAOYSA-N
XLogP4.59
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
2-[5-fluoro-4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 170259637
2-[1-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
CID 166518693
2-[4-[(1-methylpiperidin-3-yl)amino]furo[2,3-d]pyridazin-7-yl]-5-(trifluoromethyl)phenol
CID 170157149
3-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-methyl-6-[(1-methylpiperidin-3-yl)amino]-1,2,4-triazin-5-one;2,2,2-trifluoroacetic acid
CID 174227768
N-[(3R)-1-methylpiperidin-3-yl]-4-[4-(trifluoromethyl)phenyl]-[1,2]thiazolo[4,5-d]pyridazin-7-amine
CID 174266279
5-methyl-2-[4-[(1-methylpiperidin-3-yl)amino]thieno[3,4-d]pyridazin-1-yl]phenol
CID 166460066
2-[1-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
CID 171852750
formic acid;2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]imidazo[1,5-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol
CID 175599350
5-chloro-2-[4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]phenol
CID 170156820
formic acid;2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)benzamide
CID 175599365

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(1-methylpiperidin-3-yl)amino]thieno[2,3-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[7-[(1-methylpiperidin-3-yl)amino]thieno[2,3-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol (CID 166460017) is 2-[7-[(1-methylpiperidin-3-yl)amino]thieno[2,3-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[7-[(1-methylpiperidin-3-yl)amino]thieno[2,3-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[7-[(1-methylpiperidin-3-yl)amino]thieno[2,3-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol is CN1CCCC(Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3ccsc23)C1.
What is the InChIKey of 2-[7-[(1-methylpiperidin-3-yl)amino]thieno[2,3-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol?
The InChIKey is IFDJWOHIGWPNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4OS/c1-26-7-2-3-12(10-26)23-18-17-14(6-8-28-17)16(24-25-18)13-5-4-11(9-15(13)27)19(20,21)22/h4-6,8-9,12,27H,2-3,7,10H2,1H3,(H,23,25).
What are the key properties of 2-[7-[(1-methylpiperidin-3-yl)amino]thieno[2,3-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol?
2-[7-[(1-methylpiperidin-3-yl)amino]thieno[2,3-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol has a molecular weight of 408.45 g/mol, XLogP of 4.59, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(1-methylpiperidin-3-yl)amino]thieno[2,3-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 166460017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).