N-[(1R)-1-(2-bromo-5-fluorophenyl)ethyl]-3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine;3-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazolo[1,5-a]pyrimidin-3-yl]-5,5-dimethyl-2H-1,2,4-oxadiazole;3-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]sulfanylpyrazolo[1,5-a]pyrimidin-3-yl]-5,5-dimethyl-2H-1,2,4-oxadiazole;2-[(1R)-1-[[3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]-4-fluoro-N-methylbenzamide;3-[5-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethoxy]pyrazolo[1,5-a]pyrimidin-3-yl]-5,5-dimethyl-2H-1,2,4-oxadiazole;3-[5-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]sulfanylpyrazolo[1,5-a]pyrimidin-3-yl]-5,5-dimethyl-2H-1,2,4-oxadiazole;methyl 2-[(1R)-1-[[3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]-4-fluorobenzoate

C132H133BrCl4F7N39O14S2 — CID 165040592

IUPACN-[(1R)-1-(2-bromo-5-fluorophenyl)ethyl]-3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine;3-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazolo[1,5-a]pyrimidin-3-yl]-5,5-dimethyl-2H-1,2,4-oxadiazole;3-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]sulfanylpyrazolo[1,5-a]pyrimidin-3-yl]-5,5-dimethyl-2H-1,2,4-oxadiazole;2-[(1R)-1-[[3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]-4-fluoro-N-methylbenzamide;3-[5-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethoxy]pyrazolo[1,5-a]pyrimidin-3-yl]-5,5-dimethyl-2H-1,2,4-oxadiazole;3-[5-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]sulfanylpyrazolo[1,5-a]pyrimidin-3-yl]-5,5-dimethyl-2H-1,2,4-oxadiazole;methyl 2-[(1R)-1-[[3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]-4-fluorobenzoate
SMILESCNC(=O)c1ccc(F)cc1[C@@H](C)Nc1ccn2ncc(C3=NC(C)(C)ON3)c2n1.COC(=O)c1ccc(F)cc1[C@@H](C)Nc1ccn2ncc(C3=NC(C)(C)ON3)c2n1.COc1ccc(F)cc1[C@@H](C)Oc1ccn2ncc(C3=NC(C)(C)ON3)c2n1.COc1ccc(F)cc1[C@@H](C)Sc1ccn2ncc(C3=NC(C)(C)ON3)c2n1.C[C@@H](Nc1ccn2ncc(C3=NC(C)(C)ON3)c2n1)c1cc(F)ccc1Br.C[C@@H](Oc1ccn2ncc(C3=NC(C)(C)ON3)c2n1)c1c(Cl)ccc(F)c1Cl.C[C@@H](Sc1ccn2ncc(C3=NC(C)(C)ON3)c2n1)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C20H22FN7O2.C20H21FN6O3.C19H20FN5O3.C19H20FN5O2S.C18H18BrFN6O.C18H16Cl2FN5O2.C18H16Cl2FN5OS/c1-11(14-9-12(21)5-6-13(14)19(29)22-4)24-16-7-8-28-18(25-16)15(10-23-28)17-26-20(2,3)30-27-17;1-11(14-9-12(21)5-6-13(14)19(28)29-4)23-16-7-8-27-18(24-16)15(10-22-27)17-25-20(2,3)30-26-17;1-11(13-9-12(20)5-6-15(13)26-4)27-16-7-8-25-18(22-16)14(10-21-25)17-23-19(2,3)28-24-17;1-11(13-9-12(20)5-6-15(13)26-4)28-16-7-8-25-18(22-16)14(10-21-25)17-23-19(2,3)27-24-17;1-10(12-8-11(20)4-5-14(12)19)22-15-6-7-26-17(23-15)13(9-21-26)16-24-18(2,3)27-25-16;1-9(14-11(19)4-5-12(21)15(14)20)27-13-6-7-26-17(23-13)10(8-22-26)16-24-18(2,3)28-25-16;1-9(14-11(19)4-5-12(21)15(14)20)28-13-6-7-26-17(23-13)10(8-22-26)16-24-18(2,3)27-25-16/h5-11H,1-4H3,(H,22,29)(H,24,25)(H,26,27);5-11H,1-4H3,(H,23,24)(H,25,26);2*5-11H,1-4H3,(H,23,24);4-10H,1-3H3,(H,22,23)(H,24,25);2*4-9H,1-3H3,(H,24,25)/t4*11-;10-;2*9-/m1111111/s1
InChIKeyOBIXXQVXSJWQBL-UZRBAPOTSA-N
MW2908.61 g/mol
LogP25.25
Rot. Bonds32

About N-[(1R)-1-(2-bromo-5-fluorophenyl)ethyl]-3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine;3-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazolo[1,5-a]pyrimidin-3-yl]-5,5-dimethyl-2H-1,2,4-oxadiazole;3-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]sulfanylpyrazolo[1,5-a]pyrimidin-3-yl]-5,5-dimethyl-2H-1,2,4-oxadiazole;2-[(1R)-1-[[3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]-4-fluoro-N-methylbenzamide;3-[5-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethoxy]pyrazolo[1,5-a]pyrimidin-3-yl]-5,5-dimethyl-2H-1,2,4-oxadiazole;3-[5-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]sulfanylpyrazolo[1,5-a]pyrimidin-3-yl]-5,5-dimethyl-2H-1,2,4-oxadiazole;methyl 2-[(1R)-1-[[3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]-4-fluorobenzoate

N-[(1R)-1-(2-bromo-5-fluorophenyl)ethyl]-3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine;3-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazolo[1,5-a]pyrimidin-3-yl]-5,5-dimethyl-2H-1,2,4-oxadiazole;3-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]sulfanylpyrazolo[1,5-a]pyrimidin-3-yl]-5,5-dimethyl-2H-1,2,4-oxadiazole;2-[(1R)-1-[[3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]-4-fluoro-N-methylbenzamide;3-[5-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethoxy]pyrazolo[1,5-a]pyrimidin-3-yl]-5,5-dimethyl-2H-1,2,4-oxadiazole;3-[5-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]sulfanylpyrazolo[1,5-a]pyrimidin-3-yl]-5,5-dimethyl-2H-1,2,4-oxadiazole;methyl 2-[(1R)-1-[[3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]-4-fluorobenzoate (PubChem CID 165040592) has the molecular formula C132H133BrCl4F7N39O14S2 and a molecular weight of 2908.61 g/mol. Its IUPAC name is N-[(1R)-1-(2-bromo-5-fluorophenyl)ethyl]-3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine;3-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazolo[1,5-a]pyrimidin-3-yl]-5,5-dimethyl-2H-1,2,4-oxadiazole;3-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]sulfanylpyrazolo[1,5-a]pyrimidin-3-yl]-5,5-dimethyl-2H-1,2,4-oxadiazole;2-[(1R)-1-[[3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]-4-fluoro-N-methylbenzamide;3-[5-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethoxy]pyrazolo[1,5-a]pyrimidin-3-yl]-5,5-dimethyl-2H-1,2,4-oxadiazole;3-[5-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]sulfanylpyrazolo[1,5-a]pyrimidin-3-yl]-5,5-dimethyl-2H-1,2,4-oxadiazole;methyl 2-[(1R)-1-[[3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]-4-fluorobenzoate.

Molecular Properties

Compound NameN-[(1R)-1-(2-bromo-5-fluorophenyl)ethyl]-3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine;3-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazolo[1,5-a]pyrimidin-3-yl]-5,5-dimethyl-2H-1,2,4-oxadiazole;3-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]sulfanylpyrazolo[1,5-a]pyrimidin-3-yl]-5,5-dimethyl-2H-1,2,4-oxadiazole;2-[(1R)-1-[[3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]-4-fluoro-N-methylbenzamide;3-[5-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethoxy]pyrazolo[1,5-a]pyrimidin-3-yl]-5,5-dimethyl-2H-1,2,4-oxadiazole;3-[5-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]sulfanylpyrazolo[1,5-a]pyrimidin-3-yl]-5,5-dimethyl-2H-1,2,4-oxadiazole;methyl 2-[(1R)-1-[[3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]-4-fluorobenzoate
PubChem CID165040592
Molecular FormulaC132H133BrCl4F7N39O14S2
Molecular Weight2908.61 g/mol
Exact Mass2903.82
IUPAC NameN-[(1R)-1-(2-bromo-5-fluorophenyl)ethyl]-3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine;3-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazolo[1,5-a]pyrimidin-3-yl]-5,5-dimethyl-2H-1,2,4-oxadiazole;3-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]sulfanylpyrazolo[1,5-a]pyrimidin-3-yl]-5,5-dimethyl-2H-1,2,4-oxadiazole;2-[(1R)-1-[[3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]-4-fluoro-N-methylbenzamide;3-[5-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethoxy]pyrazolo[1,5-a]pyrimidin-3-yl]-5,5-dimethyl-2H-1,2,4-oxadiazole;3-[5-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]sulfanylpyrazolo[1,5-a]pyrimidin-3-yl]-5,5-dimethyl-2H-1,2,4-oxadiazole;methyl 2-[(1R)-1-[[3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]-4-fluorobenzoate
SMILESCNC(=O)c1ccc(F)cc1[C@@H](C)Nc1ccn2ncc(C3=NC(C)(C)ON3)c2n1.COC(=O)c1ccc(F)cc1[C@@H](C)Nc1ccn2ncc(C3=NC(C)(C)ON3)c2n1.COc1ccc(F)cc1[C@@H](C)Oc1ccn2ncc(C3=NC(C)(C)ON3)c2n1.COc1ccc(F)cc1[C@@H](C)Sc1ccn2ncc(C3=NC(C)(C)ON3)c2n1.C[C@@H](Nc1ccn2ncc(C3=NC(C)(C)ON3)c2n1)c1cc(F)ccc1Br.C[C@@H](Oc1ccn2ncc(C3=NC(C)(C)ON3)c2n1)c1c(Cl)ccc(F)c1Cl.C[C@@H](Sc1ccn2ncc(C3=NC(C)(C)ON3)c2n1)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C20H22FN7O2.C20H21FN6O3.C19H20FN5O3.C19H20FN5O2S.C18H18BrFN6O.C18H16Cl2FN5O2.C18H16Cl2FN5OS/c1-11(14-9-12(21)5-6-13(14)19(29)22-4)24-16-7-8-28-18(25-16)15(10-23-28)17-26-20(2,3)30-27-17;1-11(14-9-12(21)5-6-13(14)19(28)29-4)23-16-7-8-27-18(24-16)15(10-22-27)17-25-20(2,3)30-26-17;1-11(13-9-12(20)5-6-15(13)26-4)27-16-7-8-25-18(22-16)14(10-21-25)17-23-19(2,3)28-24-17;1-11(13-9-12(20)5-6-15(13)26-4)28-16-7-8-25-18(22-16)14(10-21-25)17-23-19(2,3)27-24-17;1-10(12-8-11(20)4-5-14(12)19)22-15-6-7-26-17(23-15)13(9-21-26)16-24-18(2,3)27-25-16;1-9(14-11(19)4-5-12(21)15(14)20)27-13-6-7-26-17(23-13)10(8-22-26)16-24-18(2,3)28-25-16;1-9(14-11(19)4-5-12(21)15(14)20)28-13-6-7-26-17(23-13)10(8-22-26)16-24-18(2,3)27-25-16/h5-11H,1-4H3,(H,22,29)(H,24,25)(H,26,27);5-11H,1-4H3,(H,23,24)(H,25,26);2*5-11H,1-4H3,(H,23,24);4-10H,1-3H3,(H,22,23)(H,24,25);2*4-9H,1-3H3,(H,24,25)/t4*11-;10-;2*9-/m1111111/s1
InChIKeyOBIXXQVXSJWQBL-UZRBAPOTSA-N
XLogP25.25
TPSA575.08 Ų
H-Bond Donors11
H-Bond Acceptors54
Rotatable Bonds32
Heavy Atoms199
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002908.61
LogP ≤ 525.25
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1054

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze N-[(1R)-1-(2-bromo-5-fluorophenyl)ethyl]-3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine;3-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazolo[1,5-a]pyrimidin-3-yl]-5,5-dimethyl-2H-1,2,4-oxadiazole;3-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]sulfanylpyrazolo[1,5-a]pyrimidin-3-yl]-5,5-dimethyl-2H-1,2,4-oxadiazole;2-[(1R)-1-[[3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]-4-fluoro-N-methylbenzamide;3-[5-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethoxy]pyrazolo[1,5-a]pyrimidin-3-yl]-5,5-dimethyl-2H-1,2,4-oxadiazole;3-[5-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]sulfanylpyrazolo[1,5-a]pyrimidin-3-yl]-5,5-dimethyl-2H-1,2,4-oxadiazole;methyl 2-[(1R)-1-[[3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]-4-fluorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2-bromo-5-fluorophenyl)ethyl]-3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine;3-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazolo[1,5-a]pyrimidin-3-yl]-5,5-dimethyl-2H-1,2,4-oxadiazole;3-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]sulfanylpyrazolo[1,5-a]pyrimidin-3-yl]-5,5-dimethyl-2H-1,2,4-oxadiazole;2-[(1R)-1-[[3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]-4-fluoro-N-methylbenzamide;3-[5-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethoxy]pyrazolo[1,5-a]pyrimidin-3-yl]-5,5-dimethyl-2H-1,2,4-oxadiazole;3-[5-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]sulfanylpyrazolo[1,5-a]pyrimidin-3-yl]-5,5-dimethyl-2H-1,2,4-oxadiazole;methyl 2-[(1R)-1-[[3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]-4-fluorobenzoate?
The IUPAC name of N-[(1R)-1-(2-bromo-5-fluorophenyl)ethyl]-3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine;3-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazolo[1,5-a]pyrimidin-3-yl]-5,5-dimethyl-2H-1,2,4-oxadiazole;3-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]sulfanylpyrazolo[1,5-a]pyrimidin-3-yl]-5,5-dimethyl-2H-1,2,4-oxadiazole;2-[(1R)-1-[[3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]-4-fluoro-N-methylbenzamide;3-[5-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethoxy]pyrazolo[1,5-a]pyrimidin-3-yl]-5,5-dimethyl-2H-1,2,4-oxadiazole;3-[5-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]sulfanylpyrazolo[1,5-a]pyrimidin-3-yl]-5,5-dimethyl-2H-1,2,4-oxadiazole;methyl 2-[(1R)-1-[[3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]-4-fluorobenzoate (CID 165040592) is N-[(1R)-1-(2-bromo-5-fluorophenyl)ethyl]-3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine;3-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazolo[1,5-a]pyrimidin-3-yl]-5,5-dimethyl-2H-1,2,4-oxadiazole;3-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]sulfanylpyrazolo[1,5-a]pyrimidin-3-yl]-5,5-dimethyl-2H-1,2,4-oxadiazole;2-[(1R)-1-[[3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]-4-fluoro-N-methylbenzamide;3-[5-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethoxy]pyrazolo[1,5-a]pyrimidin-3-yl]-5,5-dimethyl-2H-1,2,4-oxadiazole;3-[5-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]sulfanylpyrazolo[1,5-a]pyrimidin-3-yl]-5,5-dimethyl-2H-1,2,4-oxadiazole;methyl 2-[(1R)-1-[[3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]-4-fluorobenzoate.
What is the SMILES notation for N-[(1R)-1-(2-bromo-5-fluorophenyl)ethyl]-3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine;3-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazolo[1,5-a]pyrimidin-3-yl]-5,5-dimethyl-2H-1,2,4-oxadiazole;3-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]sulfanylpyrazolo[1,5-a]pyrimidin-3-yl]-5,5-dimethyl-2H-1,2,4-oxadiazole;2-[(1R)-1-[[3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]-4-fluoro-N-methylbenzamide;3-[5-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethoxy]pyrazolo[1,5-a]pyrimidin-3-yl]-5,5-dimethyl-2H-1,2,4-oxadiazole;3-[5-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]sulfanylpyrazolo[1,5-a]pyrimidin-3-yl]-5,5-dimethyl-2H-1,2,4-oxadiazole;methyl 2-[(1R)-1-[[3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]-4-fluorobenzoate?
The canonical SMILES for N-[(1R)-1-(2-bromo-5-fluorophenyl)ethyl]-3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine;3-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazolo[1,5-a]pyrimidin-3-yl]-5,5-dimethyl-2H-1,2,4-oxadiazole;3-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]sulfanylpyrazolo[1,5-a]pyrimidin-3-yl]-5,5-dimethyl-2H-1,2,4-oxadiazole;2-[(1R)-1-[[3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]-4-fluoro-N-methylbenzamide;3-[5-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethoxy]pyrazolo[1,5-a]pyrimidin-3-yl]-5,5-dimethyl-2H-1,2,4-oxadiazole;3-[5-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]sulfanylpyrazolo[1,5-a]pyrimidin-3-yl]-5,5-dimethyl-2H-1,2,4-oxadiazole;methyl 2-[(1R)-1-[[3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]-4-fluorobenzoate is CNC(=O)c1ccc(F)cc1[C@@H](C)Nc1ccn2ncc(C3=NC(C)(C)ON3)c2n1.COC(=O)c1ccc(F)cc1[C@@H](C)Nc1ccn2ncc(C3=NC(C)(C)ON3)c2n1.COc1ccc(F)cc1[C@@H](C)Oc1ccn2ncc(C3=NC(C)(C)ON3)c2n1.COc1ccc(F)cc1[C@@H](C)Sc1ccn2ncc(C3=NC(C)(C)ON3)c2n1.C[C@@H](Nc1ccn2ncc(C3=NC(C)(C)ON3)c2n1)c1cc(F)ccc1Br.C[C@@H](Oc1ccn2ncc(C3=NC(C)(C)ON3)c2n1)c1c(Cl)ccc(F)c1Cl.C[C@@H](Sc1ccn2ncc(C3=NC(C)(C)ON3)c2n1)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of N-[(1R)-1-(2-bromo-5-fluorophenyl)ethyl]-3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine;3-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazolo[1,5-a]pyrimidin-3-yl]-5,5-dimethyl-2H-1,2,4-oxadiazole;3-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]sulfanylpyrazolo[1,5-a]pyrimidin-3-yl]-5,5-dimethyl-2H-1,2,4-oxadiazole;2-[(1R)-1-[[3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]-4-fluoro-N-methylbenzamide;3-[5-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethoxy]pyrazolo[1,5-a]pyrimidin-3-yl]-5,5-dimethyl-2H-1,2,4-oxadiazole;3-[5-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]sulfanylpyrazolo[1,5-a]pyrimidin-3-yl]-5,5-dimethyl-2H-1,2,4-oxadiazole;methyl 2-[(1R)-1-[[3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]-4-fluorobenzoate?
The InChIKey is OBIXXQVXSJWQBL-UZRBAPOTSA-N. The full InChI is InChI=1S/C20H22FN7O2.C20H21FN6O3.C19H20FN5O3.C19H20FN5O2S.C18H18BrFN6O.C18H16Cl2FN5O2.C18H16Cl2FN5OS/c1-11(14-9-12(21)5-6-13(14)19(29)22-4)24-16-7-8-28-18(25-16)15(10-23-28)17-26-20(2,3)30-27-17;1-11(14-9-12(21)5-6-13(14)19(28)29-4)23-16-7-8-27-18(24-16)15(10-22-27)17-25-20(2,3)30-26-17;1-11(13-9-12(20)5-6-15(13)26-4)27-16-7-8-25-18(22-16)14(10-21-25)17-23-19(2,3)28-24-17;1-11(13-9-12(20)5-6-15(13)26-4)28-16-7-8-25-18(22-16)14(10-21-25)17-23-19(2,3)27-24-17;1-10(12-8-11(20)4-5-14(12)19)22-15-6-7-26-17(23-15)13(9-21-26)16-24-18(2,3)27-25-16;1-9(14-11(19)4-5-12(21)15(14)20)27-13-6-7-26-17(23-13)10(8-22-26)16-24-18(2,3)28-25-16;1-9(14-11(19)4-5-12(21)15(14)20)28-13-6-7-26-17(23-13)10(8-22-26)16-24-18(2,3)27-25-16/h5-11H,1-4H3,(H,22,29)(H,24,25)(H,26,27);5-11H,1-4H3,(H,23,24)(H,25,26);2*5-11H,1-4H3,(H,23,24);4-10H,1-3H3,(H,22,23)(H,24,25);2*4-9H,1-3H3,(H,24,25)/t4*11-;10-;2*9-/m1111111/s1.
What are the key properties of N-[(1R)-1-(2-bromo-5-fluorophenyl)ethyl]-3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine;3-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazolo[1,5-a]pyrimidin-3-yl]-5,5-dimethyl-2H-1,2,4-oxadiazole;3-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]sulfanylpyrazolo[1,5-a]pyrimidin-3-yl]-5,5-dimethyl-2H-1,2,4-oxadiazole;2-[(1R)-1-[[3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]-4-fluoro-N-methylbenzamide;3-[5-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethoxy]pyrazolo[1,5-a]pyrimidin-3-yl]-5,5-dimethyl-2H-1,2,4-oxadiazole;3-[5-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]sulfanylpyrazolo[1,5-a]pyrimidin-3-yl]-5,5-dimethyl-2H-1,2,4-oxadiazole;methyl 2-[(1R)-1-[[3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]-4-fluorobenzoate?
N-[(1R)-1-(2-bromo-5-fluorophenyl)ethyl]-3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine;3-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazolo[1,5-a]pyrimidin-3-yl]-5,5-dimethyl-2H-1,2,4-oxadiazole;3-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]sulfanylpyrazolo[1,5-a]pyrimidin-3-yl]-5,5-dimethyl-2H-1,2,4-oxadiazole;2-[(1R)-1-[[3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]-4-fluoro-N-methylbenzamide;3-[5-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethoxy]pyrazolo[1,5-a]pyrimidin-3-yl]-5,5-dimethyl-2H-1,2,4-oxadiazole;3-[5-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]sulfanylpyrazolo[1,5-a]pyrimidin-3-yl]-5,5-dimethyl-2H-1,2,4-oxadiazole;methyl 2-[(1R)-1-[[3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]-4-fluorobenzoate has a molecular weight of 2908.61 g/mol, XLogP of 25.25, 32 rotatable bonds, 11 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2-bromo-5-fluorophenyl)ethyl]-3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine;3-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazolo[1,5-a]pyrimidin-3-yl]-5,5-dimethyl-2H-1,2,4-oxadiazole;3-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]sulfanylpyrazolo[1,5-a]pyrimidin-3-yl]-5,5-dimethyl-2H-1,2,4-oxadiazole;2-[(1R)-1-[[3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]-4-fluoro-N-methylbenzamide;3-[5-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethoxy]pyrazolo[1,5-a]pyrimidin-3-yl]-5,5-dimethyl-2H-1,2,4-oxadiazole;3-[5-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]sulfanylpyrazolo[1,5-a]pyrimidin-3-yl]-5,5-dimethyl-2H-1,2,4-oxadiazole;methyl 2-[(1R)-1-[[3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]-4-fluorobenzoate is sourced from PubChem (CID 165040592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).