2-tert-butyl-5-[5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-oxadiazole;2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-piperazin-1-yl-1,3,4-oxadiazole;2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-(1H-pyrazol-4-yl)-1,3,4-thiadiazole;2-[5-[(2R)-2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-propan-2-yl-1,3,4-thiadiazole

C84H80F6N30O2S2 — CID 157427384

IUPAC2-tert-butyl-5-[5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-oxadiazole;2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-piperazin-1-yl-1,3,4-oxadiazole;2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-(1H-pyrazol-4-yl)-1,3,4-thiadiazole;2-[5-[(2R)-2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-propan-2-yl-1,3,4-thiadiazole
SMILESCC(C)(C)c1nnc(-c2cnn3ccc(N4CCCC4c4cncc(F)c4)nc23)o1.CC(C)c1nnc(-c2cnn3ccc(N4CCC[C@@H]4c4cncc(F)c4)nc23)s1.Fc1ccc(F)c([C@H]2CCCN2c2ccn3ncc(-c4nnc(-c5cn[nH]c5)s4)c3n2)c1.Fc1ccc(F)c([C@H]2CCCN2c2ccn3ncc(-c4nnc(N5CCNCC5)o4)c3n2)c1
InChIInChI=1S/C22H22F2N8O.C21H16F2N8S.C21H22FN7O.C20H20FN7S/c23-14-3-4-17(24)15(12-14)18-2-1-8-31(18)19-5-9-32-20(27-19)16(13-26-32)21-28-29-22(33-21)30-10-6-25-7-11-30;22-13-3-4-16(23)14(8-13)17-2-1-6-30(17)18-5-7-31-19(27-18)15(11-26-31)21-29-28-20(32-21)12-9-24-25-10-12;1-21(2,3)20-27-26-19(30-20)15-12-24-29-8-6-17(25-18(15)29)28-7-4-5-16(28)13-9-14(22)11-23-10-13;1-12(2)19-25-26-20(29-19)15-11-23-28-7-5-17(24-18(15)28)27-6-3-4-16(27)13-8-14(21)10-22-9-13/h3-5,9,12-13,18,25H,1-2,6-8,10-11H2;3-5,7-11,17H,1-2,6H2,(H,24,25);6,8-12,16H,4-5,7H2,1-3H3;5,7-12,16H,3-4,6H2,1-2H3/t18-;17-;;16-/m11.1/s1
InChIKeyBQCRZEBIPNBHTD-HKIJOFBPSA-N
MW1719.89 g/mol
LogP15.27
Rot. Bonds15

About 2-tert-butyl-5-[5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-oxadiazole;2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-piperazin-1-yl-1,3,4-oxadiazole;2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-(1H-pyrazol-4-yl)-1,3,4-thiadiazole;2-[5-[(2R)-2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-propan-2-yl-1,3,4-thiadiazole

2-tert-butyl-5-[5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-oxadiazole;2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-piperazin-1-yl-1,3,4-oxadiazole;2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-(1H-pyrazol-4-yl)-1,3,4-thiadiazole;2-[5-[(2R)-2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-propan-2-yl-1,3,4-thiadiazole (PubChem CID 157427384) has the molecular formula C84H80F6N30O2S2 and a molecular weight of 1719.89 g/mol. Its IUPAC name is 2-tert-butyl-5-[5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-oxadiazole;2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-piperazin-1-yl-1,3,4-oxadiazole;2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-(1H-pyrazol-4-yl)-1,3,4-thiadiazole;2-[5-[(2R)-2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-propan-2-yl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-tert-butyl-5-[5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-oxadiazole;2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-piperazin-1-yl-1,3,4-oxadiazole;2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-(1H-pyrazol-4-yl)-1,3,4-thiadiazole;2-[5-[(2R)-2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-propan-2-yl-1,3,4-thiadiazole
PubChem CID157427384
Molecular FormulaC84H80F6N30O2S2
Molecular Weight1719.89 g/mol
Exact Mass1718.64
IUPAC Name2-tert-butyl-5-[5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-oxadiazole;2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-piperazin-1-yl-1,3,4-oxadiazole;2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-(1H-pyrazol-4-yl)-1,3,4-thiadiazole;2-[5-[(2R)-2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-propan-2-yl-1,3,4-thiadiazole
SMILESCC(C)(C)c1nnc(-c2cnn3ccc(N4CCCC4c4cncc(F)c4)nc23)o1.CC(C)c1nnc(-c2cnn3ccc(N4CCC[C@@H]4c4cncc(F)c4)nc23)s1.Fc1ccc(F)c([C@H]2CCCN2c2ccn3ncc(-c4nnc(-c5cn[nH]c5)s4)c3n2)c1.Fc1ccc(F)c([C@H]2CCCN2c2ccn3ncc(-c4nnc(N5CCNCC5)o4)c3n2)c1
InChIInChI=1S/C22H22F2N8O.C21H16F2N8S.C21H22FN7O.C20H20FN7S/c23-14-3-4-17(24)15(12-14)18-2-1-8-31(18)19-5-9-32-20(27-19)16(13-26-32)21-28-29-22(33-21)30-10-6-25-7-11-30;22-13-3-4-16(23)14(8-13)17-2-1-6-30(17)18-5-7-31-19(27-18)15(11-26-31)21-29-28-20(32-21)12-9-24-25-10-12;1-21(2,3)20-27-26-19(30-20)15-12-24-29-8-6-17(25-18(15)29)28-7-4-5-16(28)13-9-14(22)11-23-10-13;1-12(2)19-25-26-20(29-19)15-11-23-28-7-5-17(24-18(15)28)27-6-3-4-16(27)13-8-14(21)10-22-9-13/h3-5,9,12-13,18,25H,1-2,6-8,10-11H2;3-5,7-11,17H,1-2,6H2,(H,24,25);6,8-12,16H,4-5,7H2,1-3H3;5,7-12,16H,3-4,6H2,1-2H3/t18-;17-;;16-/m11.1/s1
InChIKeyBQCRZEBIPNBHTD-HKIJOFBPSA-N
XLogP15.27
TPSA332.85 Ų
H-Bond Donors2
H-Bond Acceptors33
Rotatable Bonds15
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001719.89
LogP ≤ 515.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1033

Analyze 2-tert-butyl-5-[5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-oxadiazole;2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-piperazin-1-yl-1,3,4-oxadiazole;2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-(1H-pyrazol-4-yl)-1,3,4-thiadiazole;2-[5-[(2R)-2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-propan-2-yl-1,3,4-thiadiazole with MolForge

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Related Compounds

CID 157839216
CID 157839216
CID 158953688
CID 158953688
CID 159883502
CID 159883502
CID 160043544
CID 160043544
CID 160132046
CID 160132046
CID 160206525
CID 160206525
CID 161530812
CID 161530812
CID 161696518
CID 161696518
CID 161696519
CID 161696519
CID 162070621
CID 162070621
CID 162138763
CID 162138763
CID 167570762
CID 167570762

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-oxadiazole;2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-piperazin-1-yl-1,3,4-oxadiazole;2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-(1H-pyrazol-4-yl)-1,3,4-thiadiazole;2-[5-[(2R)-2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-propan-2-yl-1,3,4-thiadiazole?
The IUPAC name of 2-tert-butyl-5-[5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-oxadiazole;2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-piperazin-1-yl-1,3,4-oxadiazole;2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-(1H-pyrazol-4-yl)-1,3,4-thiadiazole;2-[5-[(2R)-2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-propan-2-yl-1,3,4-thiadiazole (CID 157427384) is 2-tert-butyl-5-[5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-oxadiazole;2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-piperazin-1-yl-1,3,4-oxadiazole;2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-(1H-pyrazol-4-yl)-1,3,4-thiadiazole;2-[5-[(2R)-2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-propan-2-yl-1,3,4-thiadiazole.
What is the SMILES notation for 2-tert-butyl-5-[5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-oxadiazole;2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-piperazin-1-yl-1,3,4-oxadiazole;2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-(1H-pyrazol-4-yl)-1,3,4-thiadiazole;2-[5-[(2R)-2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-propan-2-yl-1,3,4-thiadiazole?
The canonical SMILES for 2-tert-butyl-5-[5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-oxadiazole;2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-piperazin-1-yl-1,3,4-oxadiazole;2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-(1H-pyrazol-4-yl)-1,3,4-thiadiazole;2-[5-[(2R)-2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-propan-2-yl-1,3,4-thiadiazole is CC(C)(C)c1nnc(-c2cnn3ccc(N4CCCC4c4cncc(F)c4)nc23)o1.CC(C)c1nnc(-c2cnn3ccc(N4CCC[C@@H]4c4cncc(F)c4)nc23)s1.Fc1ccc(F)c([C@H]2CCCN2c2ccn3ncc(-c4nnc(-c5cn[nH]c5)s4)c3n2)c1.Fc1ccc(F)c([C@H]2CCCN2c2ccn3ncc(-c4nnc(N5CCNCC5)o4)c3n2)c1.
What is the InChIKey of 2-tert-butyl-5-[5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-oxadiazole;2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-piperazin-1-yl-1,3,4-oxadiazole;2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-(1H-pyrazol-4-yl)-1,3,4-thiadiazole;2-[5-[(2R)-2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-propan-2-yl-1,3,4-thiadiazole?
The InChIKey is BQCRZEBIPNBHTD-HKIJOFBPSA-N. The full InChI is InChI=1S/C22H22F2N8O.C21H16F2N8S.C21H22FN7O.C20H20FN7S/c23-14-3-4-17(24)15(12-14)18-2-1-8-31(18)19-5-9-32-20(27-19)16(13-26-32)21-28-29-22(33-21)30-10-6-25-7-11-30;22-13-3-4-16(23)14(8-13)17-2-1-6-30(17)18-5-7-31-19(27-18)15(11-26-31)21-29-28-20(32-21)12-9-24-25-10-12;1-21(2,3)20-27-26-19(30-20)15-12-24-29-8-6-17(25-18(15)29)28-7-4-5-16(28)13-9-14(22)11-23-10-13;1-12(2)19-25-26-20(29-19)15-11-23-28-7-5-17(24-18(15)28)27-6-3-4-16(27)13-8-14(21)10-22-9-13/h3-5,9,12-13,18,25H,1-2,6-8,10-11H2;3-5,7-11,17H,1-2,6H2,(H,24,25);6,8-12,16H,4-5,7H2,1-3H3;5,7-12,16H,3-4,6H2,1-2H3/t18-;17-;;16-/m11.1/s1.
What are the key properties of 2-tert-butyl-5-[5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-oxadiazole;2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-piperazin-1-yl-1,3,4-oxadiazole;2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-(1H-pyrazol-4-yl)-1,3,4-thiadiazole;2-[5-[(2R)-2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-propan-2-yl-1,3,4-thiadiazole?
2-tert-butyl-5-[5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-oxadiazole;2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-piperazin-1-yl-1,3,4-oxadiazole;2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-(1H-pyrazol-4-yl)-1,3,4-thiadiazole;2-[5-[(2R)-2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-propan-2-yl-1,3,4-thiadiazole has a molecular weight of 1719.89 g/mol, XLogP of 15.27, 15 rotatable bonds, 2 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-oxadiazole;2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-piperazin-1-yl-1,3,4-oxadiazole;2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-(1H-pyrazol-4-yl)-1,3,4-thiadiazole;2-[5-[(2R)-2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-propan-2-yl-1,3,4-thiadiazole is sourced from PubChem (CID 157427384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).