3-[2-(difluoromethyl)-4-(1H-pyrazol-4-yl)phenyl]-6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazine;N-methyl-5-[4-(1H-pyrazol-4-yl)phenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine

C44H55F2N11O2S — CID 158741160

IUPAC3-[2-(difluoromethyl)-4-(1H-pyrazol-4-yl)phenyl]-6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazine;N-methyl-5-[4-(1H-pyrazol-4-yl)phenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine
SMILESCC1(C)CC(Oc2ccc(-c3ccc(-c4cn[nH]c4)cc3C(F)F)nn2)CC(C)(C)N1.CN(c1nnc(Oc2ccc(-c3cn[nH]c3)cc2)s1)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C23H27F2N5O.C21H28N6OS/c1-22(2)10-16(11-23(3,4)30-22)31-20-8-7-19(28-29-20)17-6-5-14(9-18(17)21(24)25)15-12-26-27-13-15;1-20(2)10-16(11-21(3,4)26-20)27(5)18-24-25-19(29-18)28-17-8-6-14(7-9-17)15-12-22-23-13-15/h5-9,12-13,16,21,30H,10-11H2,1-4H3,(H,26,27);6-9,12-13,16,26H,10-11H2,1-5H3,(H,22,23)
InChIKeyIMHTWAPEQAJNQS-UHFFFAOYSA-N
MW840.06 g/mol
LogP9.63
Rot. Bonds10

About 3-[2-(difluoromethyl)-4-(1H-pyrazol-4-yl)phenyl]-6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazine;N-methyl-5-[4-(1H-pyrazol-4-yl)phenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine

3-[2-(difluoromethyl)-4-(1H-pyrazol-4-yl)phenyl]-6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazine;N-methyl-5-[4-(1H-pyrazol-4-yl)phenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine (PubChem CID 158741160) has the molecular formula C44H55F2N11O2S and a molecular weight of 840.06 g/mol. Its IUPAC name is 3-[2-(difluoromethyl)-4-(1H-pyrazol-4-yl)phenyl]-6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazine;N-methyl-5-[4-(1H-pyrazol-4-yl)phenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name3-[2-(difluoromethyl)-4-(1H-pyrazol-4-yl)phenyl]-6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazine;N-methyl-5-[4-(1H-pyrazol-4-yl)phenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine
PubChem CID158741160
Molecular FormulaC44H55F2N11O2S
Molecular Weight840.06 g/mol
Exact Mass839.42
IUPAC Name3-[2-(difluoromethyl)-4-(1H-pyrazol-4-yl)phenyl]-6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazine;N-methyl-5-[4-(1H-pyrazol-4-yl)phenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine
SMILESCC1(C)CC(Oc2ccc(-c3ccc(-c4cn[nH]c4)cc3C(F)F)nn2)CC(C)(C)N1.CN(c1nnc(Oc2ccc(-c3cn[nH]c3)cc2)s1)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C23H27F2N5O.C21H28N6OS/c1-22(2)10-16(11-23(3,4)30-22)31-20-8-7-19(28-29-20)17-6-5-14(9-18(17)21(24)25)15-12-26-27-13-15;1-20(2)10-16(11-21(3,4)26-20)27(5)18-24-25-19(29-18)28-17-8-6-14(7-9-17)15-12-22-23-13-15/h5-9,12-13,16,21,30H,10-11H2,1-4H3,(H,26,27);6-9,12-13,16,26H,10-11H2,1-5H3,(H,22,23)
InChIKeyIMHTWAPEQAJNQS-UHFFFAOYSA-N
XLogP9.63
TPSA154.68 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500840.06
LogP ≤ 59.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 3-[2-(difluoromethyl)-4-(1H-pyrazol-4-yl)phenyl]-6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazine;N-methyl-5-[4-(1H-pyrazol-4-yl)phenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethyl)-4-(1H-pyrazol-4-yl)phenyl]-6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazine;N-methyl-5-[4-(1H-pyrazol-4-yl)phenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 3-[2-(difluoromethyl)-4-(1H-pyrazol-4-yl)phenyl]-6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazine;N-methyl-5-[4-(1H-pyrazol-4-yl)phenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine (CID 158741160) is 3-[2-(difluoromethyl)-4-(1H-pyrazol-4-yl)phenyl]-6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazine;N-methyl-5-[4-(1H-pyrazol-4-yl)phenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 3-[2-(difluoromethyl)-4-(1H-pyrazol-4-yl)phenyl]-6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazine;N-methyl-5-[4-(1H-pyrazol-4-yl)phenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 3-[2-(difluoromethyl)-4-(1H-pyrazol-4-yl)phenyl]-6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazine;N-methyl-5-[4-(1H-pyrazol-4-yl)phenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine is CC1(C)CC(Oc2ccc(-c3ccc(-c4cn[nH]c4)cc3C(F)F)nn2)CC(C)(C)N1.CN(c1nnc(Oc2ccc(-c3cn[nH]c3)cc2)s1)C1CC(C)(C)NC(C)(C)C1.
What is the InChIKey of 3-[2-(difluoromethyl)-4-(1H-pyrazol-4-yl)phenyl]-6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazine;N-methyl-5-[4-(1H-pyrazol-4-yl)phenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine?
The InChIKey is IMHTWAPEQAJNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N5O.C21H28N6OS/c1-22(2)10-16(11-23(3,4)30-22)31-20-8-7-19(28-29-20)17-6-5-14(9-18(17)21(24)25)15-12-26-27-13-15;1-20(2)10-16(11-21(3,4)26-20)27(5)18-24-25-19(29-18)28-17-8-6-14(7-9-17)15-12-22-23-13-15/h5-9,12-13,16,21,30H,10-11H2,1-4H3,(H,26,27);6-9,12-13,16,26H,10-11H2,1-5H3,(H,22,23).
What are the key properties of 3-[2-(difluoromethyl)-4-(1H-pyrazol-4-yl)phenyl]-6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazine;N-methyl-5-[4-(1H-pyrazol-4-yl)phenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine?
3-[2-(difluoromethyl)-4-(1H-pyrazol-4-yl)phenyl]-6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazine;N-methyl-5-[4-(1H-pyrazol-4-yl)phenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine has a molecular weight of 840.06 g/mol, XLogP of 9.63, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethyl)-4-(1H-pyrazol-4-yl)phenyl]-6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazine;N-methyl-5-[4-(1H-pyrazol-4-yl)phenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 158741160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).