formic acid;3-(methoxymethyl)-2-[4-methyl-6-(piperidin-3-ylamino)pyridazin-3-yl]-5-(trifluoromethyl)phenol

C20H25F3N4O4 — CID 178140760

IUPACformic acid;3-(methoxymethyl)-2-[4-methyl-6-(piperidin-3-ylamino)pyridazin-3-yl]-5-(trifluoromethyl)phenol
SMILESCOCc1cc(C(F)(F)F)cc(O)c1-c1nnc(NC2CCCNC2)cc1C.O=CO
InChIInChI=1S/C19H23F3N4O2.CH2O2/c1-11-6-16(24-14-4-3-5-23-9-14)25-26-18(11)17-12(10-28-2)7-13(8-15(17)27)19(20,21)22;2-1-3/h6-8,14,23,27H,3-5,9-10H2,1-2H3,(H,24,25);1H,(H,2,3)
InChIKeyUDBROIUMPBZIDZ-UHFFFAOYSA-N
MW442.44 g/mol
LogP3.19
Rot. Bonds5

About formic acid;3-(methoxymethyl)-2-[4-methyl-6-(piperidin-3-ylamino)pyridazin-3-yl]-5-(trifluoromethyl)phenol

formic acid;3-(methoxymethyl)-2-[4-methyl-6-(piperidin-3-ylamino)pyridazin-3-yl]-5-(trifluoromethyl)phenol (PubChem CID 178140760) has the molecular formula C20H25F3N4O4 and a molecular weight of 442.44 g/mol. Its IUPAC name is formic acid;3-(methoxymethyl)-2-[4-methyl-6-(piperidin-3-ylamino)pyridazin-3-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Nameformic acid;3-(methoxymethyl)-2-[4-methyl-6-(piperidin-3-ylamino)pyridazin-3-yl]-5-(trifluoromethyl)phenol
PubChem CID178140760
Molecular FormulaC20H25F3N4O4
Molecular Weight442.44 g/mol
Exact Mass442.18
IUPAC Nameformic acid;3-(methoxymethyl)-2-[4-methyl-6-(piperidin-3-ylamino)pyridazin-3-yl]-5-(trifluoromethyl)phenol
SMILESCOCc1cc(C(F)(F)F)cc(O)c1-c1nnc(NC2CCCNC2)cc1C.O=CO
InChIInChI=1S/C19H23F3N4O2.CH2O2/c1-11-6-16(24-14-4-3-5-23-9-14)25-26-18(11)17-12(10-28-2)7-13(8-15(17)27)19(20,21)22;2-1-3/h6-8,14,23,27H,3-5,9-10H2,1-2H3,(H,24,25);1H,(H,2,3)
InChIKeyUDBROIUMPBZIDZ-UHFFFAOYSA-N
XLogP3.19
TPSA116.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-3-[4-methyl-6-[[(3R)-piperidin-3-yl]amino]pyridazin-3-yl]-6-(trifluoromethyl)benzoic acid
CID 178140922
5-cyclopropyl-2-[4-methyl-6-[[(3R)-piperidin-3-yl]amino]pyridazin-3-yl]phenol
CID 167138214
2-[6-[[(3R)-1-(azetidin-3-ylmethyl)piperidin-3-yl]amino]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 171838046
5-(difluoromethoxy)-3-methyl-2-[6-(piperidin-3-ylamino)pyridazin-3-yl]phenol
CID 178140660
5-ethynyl-2-[6-[[(3R)-piperidin-3-yl]amino]-4-(trifluoromethyl)pyridazin-3-yl]phenol
CID 171545243
6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-3-[[(3R)-piperidin-3-yl]amino]pyridazine-4-carboxylic acid
CID 178140838
2-[6-[[(3R,6S)-6-(2-hydroxypropan-2-yl)piperidin-3-yl]amino]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 178140341
ethyl 3-[(3R)-3-[[4-(aminomethyl)-6-[2-hydroxy-6-(methoxymethyl)-4-(trifluoromethyl)phenyl]pyridazin-3-yl]amino]piperidin-1-yl]propanoate
CID 178140581
(4-amino-4-oxobutyl) (2S,5R)-5-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-2-carboxylate
CID 178140973
3-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]propanoic acid
CID 171838220
2-[8-methyl-4-[[(3R)-piperidin-3-yl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852420
2-[6-[(2-hydroxy-2-methylpropyl)amino]-4-methylpyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
CID 155284808

Frequently Asked Questions

What is the IUPAC name of formic acid;3-(methoxymethyl)-2-[4-methyl-6-(piperidin-3-ylamino)pyridazin-3-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of formic acid;3-(methoxymethyl)-2-[4-methyl-6-(piperidin-3-ylamino)pyridazin-3-yl]-5-(trifluoromethyl)phenol (CID 178140760) is formic acid;3-(methoxymethyl)-2-[4-methyl-6-(piperidin-3-ylamino)pyridazin-3-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for formic acid;3-(methoxymethyl)-2-[4-methyl-6-(piperidin-3-ylamino)pyridazin-3-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for formic acid;3-(methoxymethyl)-2-[4-methyl-6-(piperidin-3-ylamino)pyridazin-3-yl]-5-(trifluoromethyl)phenol is COCc1cc(C(F)(F)F)cc(O)c1-c1nnc(NC2CCCNC2)cc1C.O=CO.
What is the InChIKey of formic acid;3-(methoxymethyl)-2-[4-methyl-6-(piperidin-3-ylamino)pyridazin-3-yl]-5-(trifluoromethyl)phenol?
The InChIKey is UDBROIUMPBZIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N4O2.CH2O2/c1-11-6-16(24-14-4-3-5-23-9-14)25-26-18(11)17-12(10-28-2)7-13(8-15(17)27)19(20,21)22;2-1-3/h6-8,14,23,27H,3-5,9-10H2,1-2H3,(H,24,25);1H,(H,2,3).
What are the key properties of formic acid;3-(methoxymethyl)-2-[4-methyl-6-(piperidin-3-ylamino)pyridazin-3-yl]-5-(trifluoromethyl)phenol?
formic acid;3-(methoxymethyl)-2-[4-methyl-6-(piperidin-3-ylamino)pyridazin-3-yl]-5-(trifluoromethyl)phenol has a molecular weight of 442.44 g/mol, XLogP of 3.19, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;3-(methoxymethyl)-2-[4-methyl-6-(piperidin-3-ylamino)pyridazin-3-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 178140760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).