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

C46H47F10K2N9O8S — CID 158131132

IUPACdipotassium;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
SMILESCC#N.C[C@@H]1CN(c2ccc(C(F)(F)F)cn2)CC[C@@H]1OS(C)(=O)=O.C[C@@H]1CN(c2ccc(C(F)(F)F)cn2)CC[C@H]1Oc1cc(-c2cc(F)cc(F)c2)[nH]n1.O=C1CC(c2cc(F)cc(F)c2)=NN1.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C21H19F5N4O.C13H17F3N2O3S.C9H6F2N2O.C2H3N.CH2O3.2K.H/c1-12-11-30(19-3-2-14(10-27-19)21(24,25)26)5-4-18(12)31-20-9-17(28-29-20)13-6-15(22)8-16(23)7-13;1-9-8-18(6-5-11(9)21-22(2,19)20)12-4-3-10(7-17-12)13(14,15)16;10-6-1-5(2-7(11)3-6)8-4-9(14)13-12-8;1-2-3;2-1-4-3;;;/h2-3,6-10,12,18H,4-5,11H2,1H3,(H,28,29);3-4,7,9,11H,5-6,8H2,1-2H3;1-3H,4H2,(H,13,14);1H3;1,3H;;;/q;;;;;2*+1;-1/p-1/t12-,18-;9-,11+;;;;;;/m11....../s1
InChIKeyBHVKCZYLSGARTC-OKXIDYPLSA-M
MW1154.18 g/mol
LogP1.63
Rot. Bonds9

About 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

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 (PubChem CID 158131132) has the molecular formula C46H47F10K2N9O8S and a molecular weight of 1154.18 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedipotassium;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
PubChem CID158131132
Molecular FormulaC46H47F10K2N9O8S
Molecular Weight1154.18 g/mol
Exact Mass1153.24
IUPAC Namedipotassium;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
SMILESCC#N.C[C@@H]1CN(c2ccc(C(F)(F)F)cn2)CC[C@@H]1OS(C)(=O)=O.C[C@@H]1CN(c2ccc(C(F)(F)F)cn2)CC[C@H]1Oc1cc(-c2cc(F)cc(F)c2)[nH]n1.O=C1CC(c2cc(F)cc(F)c2)=NN1.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C21H19F5N4O.C13H17F3N2O3S.C9H6F2N2O.C2H3N.CH2O3.2K.H/c1-12-11-30(19-3-2-14(10-27-19)21(24,25)26)5-4-18(12)31-20-9-17(28-29-20)13-6-15(22)8-16(23)7-13;1-9-8-18(6-5-11(9)21-22(2,19)20)12-4-3-10(7-17-12)13(14,15)16;10-6-1-5(2-7(11)3-6)8-4-9(14)13-12-8;1-2-3;2-1-4-3;;;/h2-3,6-10,12,18H,4-5,11H2,1H3,(H,28,29);3-4,7,9,11H,5-6,8H2,1-2H3;1-3H,4H2,(H,13,14);1H3;1,3H;;;/q;;;;;2*+1;-1/p-1/t12-,18-;9-,11+;;;;;;/m11....../s1
InChIKeyBHVKCZYLSGARTC-OKXIDYPLSA-M
XLogP1.63
TPSA228.15 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001154.18
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

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'}

Analyze 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 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;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
dipotassium;5-(3,5-dichlorophenyl)-2-methyl-4H-pyrazol-3-one;2-[4-[3-(3,5-dichlorophenyl)-1-methylpyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine;hydride;oxido formate;[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] methanesulfonate
CID 161156514
dipotassium;acetonitrile;2-(3-chlorophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-one;2-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine;hydride;oxido formate;[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] methanesulfonate
CID 161196062
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC#N.C[C@@H]1CN(c2ccc(C(F)(F)F)cn2)CC[C@@H]1OS(C)(=O)=O.C[C@@H]1CN(c2ccc(C(F)(F)F)cn2)CC[C@H]1Oc1cc(-c2cc(F)cc(F)c2)[nH]n1.O=C1CC(c2cc(F)cc(F)c2)=NN1.O=CO[O-].[H-].[K+].[K+].
What is the InChIKey of 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?
The InChIKey is BHVKCZYLSGARTC-OKXIDYPLSA-M. The full InChI is InChI=1S/C21H19F5N4O.C13H17F3N2O3S.C9H6F2N2O.C2H3N.CH2O3.2K.H/c1-12-11-30(19-3-2-14(10-27-19)21(24,25)26)5-4-18(12)31-20-9-17(28-29-20)13-6-15(22)8-16(23)7-13;1-9-8-18(6-5-11(9)21-22(2,19)20)12-4-3-10(7-17-12)13(14,15)16;10-6-1-5(2-7(11)3-6)8-4-9(14)13-12-8;1-2-3;2-1-4-3;;;/h2-3,6-10,12,18H,4-5,11H2,1H3,(H,28,29);3-4,7,9,11H,5-6,8H2,1-2H3;1-3H,4H2,(H,13,14);1H3;1,3H;;;/q;;;;;2*+1;-1/p-1/t12-,18-;9-,11+;;;;;;/m11....../s1.
What are the key properties of 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?
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 has a molecular weight of 1154.18 g/mol, XLogP of 1.63, 9 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158131132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).