3-(3,5-difluorophenyl)-1,4-dihydropyrazol-5-one;(1S,5R)-3-[[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]oxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane;methane;[(1S,5R)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl] methanesulfonate

C46H46F10N8O5S — CID 159884159

IUPAC3-(3,5-difluorophenyl)-1,4-dihydropyrazol-5-one;(1S,5R)-3-[[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]oxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane;methane;[(1S,5R)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl] methanesulfonate
SMILESC.CS(=O)(=O)OC1C[C@H]2CC[C@@H](C1)N2c1ccc(C(F)(F)F)cn1.Fc1cc(F)cc(-c2cc(OC3C[C@H]4CC[C@@H](C3)N4c3ccc(C(F)(F)F)cn3)n[nH]2)c1.O=C1CC(c2cc(F)cc(F)c2)=NN1
InChIInChI=1S/C22H19F5N4O.C14H17F3N2O3S.C9H6F2N2O.CH4/c23-14-5-12(6-15(24)7-14)19-10-21(30-29-19)32-18-8-16-2-3-17(9-18)31(16)20-4-1-13(11-28-20)22(25,26)27;1-23(20,21)22-12-6-10-3-4-11(7-12)19(10)13-5-2-9(8-18-13)14(15,16)17;10-6-1-5(2-7(11)3-6)8-4-9(14)13-12-8;/h1,4-7,10-11,16-18H,2-3,8-9H2,(H,29,30);2,5,8,10-12H,3-4,6-7H2,1H3;1-3H,4H2,(H,13,14);1H4/t16-,17+,18?;10-,11+,12?;;
InChIKeyNTXLUHSTXDQZAU-XIQOHCRKSA-N
MW1012.97 g/mol
LogP9.75
Rot. Bonds8

About 3-(3,5-difluorophenyl)-1,4-dihydropyrazol-5-one;(1S,5R)-3-[[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]oxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane;methane;[(1S,5R)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl] methanesulfonate

3-(3,5-difluorophenyl)-1,4-dihydropyrazol-5-one;(1S,5R)-3-[[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]oxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane;methane;[(1S,5R)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl] methanesulfonate (PubChem CID 159884159) has the molecular formula C46H46F10N8O5S and a molecular weight of 1012.97 g/mol. Its IUPAC name is 3-(3,5-difluorophenyl)-1,4-dihydropyrazol-5-one;(1S,5R)-3-[[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]oxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane;methane;[(1S,5R)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl] methanesulfonate.

Molecular Properties

Compound Name3-(3,5-difluorophenyl)-1,4-dihydropyrazol-5-one;(1S,5R)-3-[[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]oxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane;methane;[(1S,5R)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl] methanesulfonate
PubChem CID159884159
Molecular FormulaC46H46F10N8O5S
Molecular Weight1012.97 g/mol
Exact Mass1012.32
IUPAC Name3-(3,5-difluorophenyl)-1,4-dihydropyrazol-5-one;(1S,5R)-3-[[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]oxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane;methane;[(1S,5R)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl] methanesulfonate
SMILESC.CS(=O)(=O)OC1C[C@H]2CC[C@@H](C1)N2c1ccc(C(F)(F)F)cn1.Fc1cc(F)cc(-c2cc(OC3C[C@H]4CC[C@@H](C3)N4c3ccc(C(F)(F)F)cn3)n[nH]2)c1.O=C1CC(c2cc(F)cc(F)c2)=NN1
InChIInChI=1S/C22H19F5N4O.C14H17F3N2O3S.C9H6F2N2O.CH4/c23-14-5-12(6-15(24)7-14)19-10-21(30-29-19)32-18-8-16-2-3-17(9-18)31(16)20-4-1-13(11-28-20)22(25,26)27;1-23(20,21)22-12-6-10-3-4-11(7-12)19(10)13-5-2-9(8-18-13)14(15,16)17;10-6-1-5(2-7(11)3-6)8-4-9(14)13-12-8;/h1,4-7,10-11,16-18H,2-3,8-9H2,(H,29,30);2,5,8,10-12H,3-4,6-7H2,1H3;1-3H,4H2,(H,13,14);1H4/t16-,17+,18?;10-,11+,12?;;
InChIKeyNTXLUHSTXDQZAU-XIQOHCRKSA-N
XLogP9.75
TPSA155.00 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001012.97
LogP ≤ 59.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 3-(3,5-difluorophenyl)-1,4-dihydropyrazol-5-one;(1S,5R)-3-[[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]oxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane;methane;[(1S,5R)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl] methanesulfonate with MolForge

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Related Compounds

dipotassium;acetonitrile;3-(3,5-difluorophenyl)-1,4-dihydropyrazol-5-one;2-[(3R,4R)-4-[[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]oxy]-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyridine;hydride;[(3R,4S)-3-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] methanesulfonate;oxido formate
CID 158131132
dipotassium;acetonitrile;hydride;oxido formate;3-(trifluoromethyl)-1,4-dihydropyrazol-5-one;[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] methanesulfonate;5-(trifluoromethyl)-2-[4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]piperidin-1-yl]pyridine
CID 158315627
2-(bromomethyl)-1,3-dioxolane;(1S,5R)-3-[3-(3,5-difluorophenyl)-1-(1,3-dioxolan-2-ylmethyl)pyrazol-5-yl]oxy-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane;(1S,5R)-3-[[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]oxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane
CID 160055748
dipotassium;hydride;oxido formate;3-(trifluoromethyl)-1,4-dihydropyrazol-5-one;(1S,5R)-8-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane;[(1S,5R)-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl] trifluoromethanesulfonate
CID 162264702

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorophenyl)-1,4-dihydropyrazol-5-one;(1S,5R)-3-[[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]oxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane;methane;[(1S,5R)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl] methanesulfonate?
The IUPAC name of 3-(3,5-difluorophenyl)-1,4-dihydropyrazol-5-one;(1S,5R)-3-[[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]oxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane;methane;[(1S,5R)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl] methanesulfonate (CID 159884159) is 3-(3,5-difluorophenyl)-1,4-dihydropyrazol-5-one;(1S,5R)-3-[[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]oxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane;methane;[(1S,5R)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl] methanesulfonate.
What is the SMILES notation for 3-(3,5-difluorophenyl)-1,4-dihydropyrazol-5-one;(1S,5R)-3-[[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]oxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane;methane;[(1S,5R)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl] methanesulfonate?
The canonical SMILES for 3-(3,5-difluorophenyl)-1,4-dihydropyrazol-5-one;(1S,5R)-3-[[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]oxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane;methane;[(1S,5R)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl] methanesulfonate is C.CS(=O)(=O)OC1C[C@H]2CC[C@@H](C1)N2c1ccc(C(F)(F)F)cn1.Fc1cc(F)cc(-c2cc(OC3C[C@H]4CC[C@@H](C3)N4c3ccc(C(F)(F)F)cn3)n[nH]2)c1.O=C1CC(c2cc(F)cc(F)c2)=NN1.
What is the InChIKey of 3-(3,5-difluorophenyl)-1,4-dihydropyrazol-5-one;(1S,5R)-3-[[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]oxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane;methane;[(1S,5R)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl] methanesulfonate?
The InChIKey is NTXLUHSTXDQZAU-XIQOHCRKSA-N. The full InChI is InChI=1S/C22H19F5N4O.C14H17F3N2O3S.C9H6F2N2O.CH4/c23-14-5-12(6-15(24)7-14)19-10-21(30-29-19)32-18-8-16-2-3-17(9-18)31(16)20-4-1-13(11-28-20)22(25,26)27;1-23(20,21)22-12-6-10-3-4-11(7-12)19(10)13-5-2-9(8-18-13)14(15,16)17;10-6-1-5(2-7(11)3-6)8-4-9(14)13-12-8;/h1,4-7,10-11,16-18H,2-3,8-9H2,(H,29,30);2,5,8,10-12H,3-4,6-7H2,1H3;1-3H,4H2,(H,13,14);1H4/t16-,17+,18?;10-,11+,12?;;.
What are the key properties of 3-(3,5-difluorophenyl)-1,4-dihydropyrazol-5-one;(1S,5R)-3-[[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]oxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane;methane;[(1S,5R)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl] methanesulfonate?
3-(3,5-difluorophenyl)-1,4-dihydropyrazol-5-one;(1S,5R)-3-[[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]oxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane;methane;[(1S,5R)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl] methanesulfonate has a molecular weight of 1012.97 g/mol, XLogP of 9.75, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluorophenyl)-1,4-dihydropyrazol-5-one;(1S,5R)-3-[[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]oxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane;methane;[(1S,5R)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl] methanesulfonate is sourced from PubChem (CID 159884159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).