[6-[2-methoxy-4-(trifluoromethyl)phenyl]-3-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-4-yl]methanesulfonamide

C19H24F3N5O3S — CID 178140390

IUPAC[6-[2-methoxy-4-(trifluoromethyl)phenyl]-3-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-4-yl]methanesulfonamide
SMILESCOc1cc(C(F)(F)F)ccc1-c1cc(CS(N)(=O)=O)c(N[C@@H]2CCCN(C)C2)nn1
InChIInChI=1S/C19H24F3N5O3S/c1-27-7-3-4-14(10-27)24-18-12(11-31(23,28)29)8-16(25-26-18)15-6-5-13(19(20,21)22)9-17(15)30-2/h5-6,8-9,14H,3-4,7,10-11H2,1-2H3,(H,24,26)(H2,23,28,29)/t14-/m1/s1
InChIKeyMGQOERQMPUMSEC-CQSZACIVSA-N
MW459.49 g/mol
LogP2.47
Rot. Bonds6

About [6-[2-methoxy-4-(trifluoromethyl)phenyl]-3-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-4-yl]methanesulfonamide

[6-[2-methoxy-4-(trifluoromethyl)phenyl]-3-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-4-yl]methanesulfonamide (PubChem CID 178140390) has the molecular formula C19H24F3N5O3S and a molecular weight of 459.49 g/mol. Its IUPAC name is [6-[2-methoxy-4-(trifluoromethyl)phenyl]-3-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-4-yl]methanesulfonamide.

Molecular Properties

Compound Name[6-[2-methoxy-4-(trifluoromethyl)phenyl]-3-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-4-yl]methanesulfonamide
PubChem CID178140390
Molecular FormulaC19H24F3N5O3S
Molecular Weight459.49 g/mol
Exact Mass459.16
IUPAC Name[6-[2-methoxy-4-(trifluoromethyl)phenyl]-3-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-4-yl]methanesulfonamide
SMILESCOc1cc(C(F)(F)F)ccc1-c1cc(CS(N)(=O)=O)c(N[C@@H]2CCCN(C)C2)nn1
InChIInChI=1S/C19H24F3N5O3S/c1-27-7-3-4-14(10-27)24-18-12(11-31(23,28)29)8-16(25-26-18)15-6-5-13(19(20,21)22)9-17(15)30-2/h5-6,8-9,14H,3-4,7,10-11H2,1-2H3,(H,24,26)(H2,23,28,29)/t14-/m1/s1
InChIKeyMGQOERQMPUMSEC-CQSZACIVSA-N
XLogP2.47
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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
2-[1-methyl-7-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[2,3-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
CID 170260018
[2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]-5-(trifluoromethyl)phenyl] formate
CID 171852081
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
2-[4-[[(3S)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852579
2-[7-[(1-methylpiperidin-3-yl)amino]thieno[2,3-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
CID 166460017
3-methyl-2-[5-methyl-6-[[(3S)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 155284541
2-[4-[(1-methylpiperidin-3-yl)amino]furo[2,3-d]pyridazin-7-yl]-5-(trifluoromethyl)phenol
CID 170157149
2-[1-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
CID 166518693
2-[5-fluoro-4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 170259637
4-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-1-amine
CID 171852287
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

Frequently Asked Questions

What is the IUPAC name of [6-[2-methoxy-4-(trifluoromethyl)phenyl]-3-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-4-yl]methanesulfonamide?
The IUPAC name of [6-[2-methoxy-4-(trifluoromethyl)phenyl]-3-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-4-yl]methanesulfonamide (CID 178140390) is [6-[2-methoxy-4-(trifluoromethyl)phenyl]-3-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-4-yl]methanesulfonamide.
What is the SMILES notation for [6-[2-methoxy-4-(trifluoromethyl)phenyl]-3-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-4-yl]methanesulfonamide?
The canonical SMILES for [6-[2-methoxy-4-(trifluoromethyl)phenyl]-3-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-4-yl]methanesulfonamide is COc1cc(C(F)(F)F)ccc1-c1cc(CS(N)(=O)=O)c(N[C@@H]2CCCN(C)C2)nn1.
What is the InChIKey of [6-[2-methoxy-4-(trifluoromethyl)phenyl]-3-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-4-yl]methanesulfonamide?
The InChIKey is MGQOERQMPUMSEC-CQSZACIVSA-N. The full InChI is InChI=1S/C19H24F3N5O3S/c1-27-7-3-4-14(10-27)24-18-12(11-31(23,28)29)8-16(25-26-18)15-6-5-13(19(20,21)22)9-17(15)30-2/h5-6,8-9,14H,3-4,7,10-11H2,1-2H3,(H,24,26)(H2,23,28,29)/t14-/m1/s1.
What are the key properties of [6-[2-methoxy-4-(trifluoromethyl)phenyl]-3-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-4-yl]methanesulfonamide?
[6-[2-methoxy-4-(trifluoromethyl)phenyl]-3-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-4-yl]methanesulfonamide has a molecular weight of 459.49 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-methoxy-4-(trifluoromethyl)phenyl]-3-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-4-yl]methanesulfonamide is sourced from PubChem (CID 178140390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).