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

C36H35F15K2N8O8S — CID 162264702

IUPACdipotassium;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
SMILESFC(F)(F)c1ccc(N2C[C@H]3CC[C@@H](C2)C3Oc2cc(C(F)(F)F)[nH]n2)nc1.O=C1CC(C(F)(F)F)=NN1.O=CO[O-].O=S(=O)(OC1[C@@H]2CC[C@H]1CN(c1ccc(C(F)(F)F)cn1)C2)C(F)(F)F.[H-].[K+].[K+]
InChIInChI=1S/C17H16F6N4O.C14H14F6N2O3S.C4H3F3N2O.CH2O3.2K.H/c18-16(19,20)11-3-4-13(24-6-11)27-7-9-1-2-10(8-27)15(9)28-14-5-12(25-26-14)17(21,22)23;15-13(16,17)10-3-4-11(21-5-10)22-6-8-1-2-9(7-22)12(8)25-26(23,24)14(18,19)20;5-4(6,7)2-1-3(10)9-8-2;2-1-4-3;;;/h3-6,9-10,15H,1-2,7-8H2,(H,25,26);3-5,8-9,12H,1-2,6-7H2;1H2,(H,9,10);1,3H;;;/q;;;;2*+1;-1/p-1/t9-,10+,15?;8-,9+,12?;;;;;
InChIKeyUGSLUENVNQOEKI-QPNRMXCWSA-M
MW1102.96 g/mol
LogP0.30
Rot. Bonds7

About 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

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 (PubChem CID 162264702) has the molecular formula C36H35F15K2N8O8S and a molecular weight of 1102.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedipotassium;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
PubChem CID162264702
Molecular FormulaC36H35F15K2N8O8S
Molecular Weight1102.96 g/mol
Exact Mass1102.13
IUPAC Namedipotassium;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
SMILESFC(F)(F)c1ccc(N2C[C@H]3CC[C@@H](C2)C3Oc2cc(C(F)(F)F)[nH]n2)nc1.O=C1CC(C(F)(F)F)=NN1.O=CO[O-].O=S(=O)(OC1[C@@H]2CC[C@H]1CN(c1ccc(C(F)(F)F)cn1)C2)C(F)(F)F.[H-].[K+].[K+]
InChIInChI=1S/C17H16F6N4O.C14H14F6N2O3S.C4H3F3N2O.CH2O3.2K.H/c18-16(19,20)11-3-4-13(24-6-11)27-7-9-1-2-10(8-27)15(9)28-14-5-12(25-26-14)17(21,22)23;15-13(16,17)10-3-4-11(21-5-10)22-6-8-1-2-9(7-22)12(8)25-26(23,24)14(18,19)20;5-4(6,7)2-1-3(10)9-8-2;2-1-4-3;;;/h3-6,9-10,15H,1-2,7-8H2,(H,25,26);3-5,8-9,12H,1-2,6-7H2;1H2,(H,9,10);1,3H;;;/q;;;;2*+1;-1/p-1/t9-,10+,15?;8-,9+,12?;;;;;
InChIKeyUGSLUENVNQOEKI-QPNRMXCWSA-M
XLogP0.30
TPSA204.36 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001102.96
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

dipotassium;acetonitrile;2-butyl-5-(trifluoromethyl)-4H-pyrazol-3-one;2-[4-[1-butyl-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine;hydride;oxido formate;[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] methanesulfonate
CID 157843912
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is FC(F)(F)c1ccc(N2C[C@H]3CC[C@@H](C2)C3Oc2cc(C(F)(F)F)[nH]n2)nc1.O=C1CC(C(F)(F)F)=NN1.O=CO[O-].O=S(=O)(OC1[C@@H]2CC[C@H]1CN(c1ccc(C(F)(F)F)cn1)C2)C(F)(F)F.[H-].[K+].[K+].
What is the InChIKey of 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?
The InChIKey is UGSLUENVNQOEKI-QPNRMXCWSA-M. The full InChI is InChI=1S/C17H16F6N4O.C14H14F6N2O3S.C4H3F3N2O.CH2O3.2K.H/c18-16(19,20)11-3-4-13(24-6-11)27-7-9-1-2-10(8-27)15(9)28-14-5-12(25-26-14)17(21,22)23;15-13(16,17)10-3-4-11(21-5-10)22-6-8-1-2-9(7-22)12(8)25-26(23,24)14(18,19)20;5-4(6,7)2-1-3(10)9-8-2;2-1-4-3;;;/h3-6,9-10,15H,1-2,7-8H2,(H,25,26);3-5,8-9,12H,1-2,6-7H2;1H2,(H,9,10);1,3H;;;/q;;;;2*+1;-1/p-1/t9-,10+,15?;8-,9+,12?;;;;;.
What are the key properties of 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?
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 has a molecular weight of 1102.96 g/mol, XLogP of 0.30, 7 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162264702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).