2-tert-butyl-5-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-oxadiazole;2-tert-butyl-5-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-thiadiazole;2-ethyl-5-[5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-thiadiazole;2-[5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-methyl-1,3,4-thiadiazole

C81H78F6N26OS3 — CID 159883502

IUPAC2-tert-butyl-5-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-oxadiazole;2-tert-butyl-5-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-thiadiazole;2-ethyl-5-[5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-thiadiazole;2-[5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-methyl-1,3,4-thiadiazole
SMILESCC(C)(C)c1nnc(-c2cnn3ccc(N4CCCC4c4cc(F)ccc4F)nc23)o1.CC(C)(C)c1nnc(-c2cnn3ccc(N4CCCC4c4cc(F)ccc4F)nc23)s1.CCc1nnc(-c2cnn3ccc(N4CCCC4c4cncc(F)c4)nc23)s1.Cc1nnc(-c2cnn3ccc(N4CCCC4c4cncc(F)c4)nc23)s1
InChIInChI=1S/C22H22F2N6O.C22H22F2N6S.C19H18FN7S.C18H16FN7S/c2*1-22(2,3)21-28-27-20(31-21)15-12-25-30-10-8-18(26-19(15)30)29-9-4-5-17(29)14-11-13(23)6-7-16(14)24;1-2-17-24-25-19(28-17)14-11-22-27-7-5-16(23-18(14)27)26-6-3-4-15(26)12-8-13(20)10-21-9-12;1-11-23-24-18(27-11)14-10-21-26-6-4-16(22-17(14)26)25-5-2-3-15(25)12-7-13(19)9-20-8-12/h2*6-8,10-12,17H,4-5,9H2,1-3H3;5,7-11,15H,2-4,6H2,1H3;4,6-10,15H,2-3,5H2,1H3
InChIKeyNTVJOWWZTFQOBT-UHFFFAOYSA-N
MW1641.88 g/mol
LogP16.98
Rot. Bonds13

About 2-tert-butyl-5-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-oxadiazole;2-tert-butyl-5-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-thiadiazole;2-ethyl-5-[5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-thiadiazole;2-[5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-methyl-1,3,4-thiadiazole

2-tert-butyl-5-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-oxadiazole;2-tert-butyl-5-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-thiadiazole;2-ethyl-5-[5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-thiadiazole;2-[5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-methyl-1,3,4-thiadiazole (PubChem CID 159883502) has the molecular formula C81H78F6N26OS3 and a molecular weight of 1641.88 g/mol. Its IUPAC name is 2-tert-butyl-5-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-oxadiazole;2-tert-butyl-5-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-thiadiazole;2-ethyl-5-[5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-thiadiazole;2-[5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-methyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-tert-butyl-5-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-oxadiazole;2-tert-butyl-5-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-thiadiazole;2-ethyl-5-[5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-thiadiazole;2-[5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-methyl-1,3,4-thiadiazole
PubChem CID159883502
Molecular FormulaC81H78F6N26OS3
Molecular Weight1641.88 g/mol
Exact Mass1640.59
IUPAC Name2-tert-butyl-5-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-oxadiazole;2-tert-butyl-5-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-thiadiazole;2-ethyl-5-[5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-thiadiazole;2-[5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-methyl-1,3,4-thiadiazole
SMILESCC(C)(C)c1nnc(-c2cnn3ccc(N4CCCC4c4cc(F)ccc4F)nc23)o1.CC(C)(C)c1nnc(-c2cnn3ccc(N4CCCC4c4cc(F)ccc4F)nc23)s1.CCc1nnc(-c2cnn3ccc(N4CCCC4c4cncc(F)c4)nc23)s1.Cc1nnc(-c2cnn3ccc(N4CCCC4c4cncc(F)c4)nc23)s1
InChIInChI=1S/C22H22F2N6O.C22H22F2N6S.C19H18FN7S.C18H16FN7S/c2*1-22(2,3)21-28-27-20(31-21)15-12-25-30-10-8-18(26-19(15)30)29-9-4-5-17(29)14-11-13(23)6-7-16(14)24;1-2-17-24-25-19(28-17)14-11-22-27-7-5-16(23-18(14)27)26-6-3-4-15(26)12-8-13(20)10-21-9-12;1-11-23-24-18(27-11)14-10-21-26-6-4-16(22-17(14)26)25-5-2-3-15(25)12-7-13(19)9-20-8-12/h2*6-8,10-12,17H,4-5,9H2,1-3H3;5,7-11,15H,2-4,6H2,1H3;4,6-10,15H,2-3,5H2,1H3
InChIKeyNTVJOWWZTFQOBT-UHFFFAOYSA-N
XLogP16.98
TPSA275.76 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds13
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001641.88
LogP ≤ 516.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Analyze 2-tert-butyl-5-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-oxadiazole;2-tert-butyl-5-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-thiadiazole;2-ethyl-5-[5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-thiadiazole;2-[5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-methyl-1,3,4-thiadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-oxadiazole;2-tert-butyl-5-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-thiadiazole;2-ethyl-5-[5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-thiadiazole;2-[5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-methyl-1,3,4-thiadiazole?
The IUPAC name of 2-tert-butyl-5-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-oxadiazole;2-tert-butyl-5-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-thiadiazole;2-ethyl-5-[5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-thiadiazole;2-[5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-methyl-1,3,4-thiadiazole (CID 159883502) is 2-tert-butyl-5-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-oxadiazole;2-tert-butyl-5-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-thiadiazole;2-ethyl-5-[5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-thiadiazole;2-[5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-methyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-tert-butyl-5-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-oxadiazole;2-tert-butyl-5-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-thiadiazole;2-ethyl-5-[5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-thiadiazole;2-[5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-methyl-1,3,4-thiadiazole?
The canonical SMILES for 2-tert-butyl-5-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-oxadiazole;2-tert-butyl-5-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-thiadiazole;2-ethyl-5-[5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-thiadiazole;2-[5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-methyl-1,3,4-thiadiazole is CC(C)(C)c1nnc(-c2cnn3ccc(N4CCCC4c4cc(F)ccc4F)nc23)o1.CC(C)(C)c1nnc(-c2cnn3ccc(N4CCCC4c4cc(F)ccc4F)nc23)s1.CCc1nnc(-c2cnn3ccc(N4CCCC4c4cncc(F)c4)nc23)s1.Cc1nnc(-c2cnn3ccc(N4CCCC4c4cncc(F)c4)nc23)s1.
What is the InChIKey of 2-tert-butyl-5-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-oxadiazole;2-tert-butyl-5-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-thiadiazole;2-ethyl-5-[5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-thiadiazole;2-[5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-methyl-1,3,4-thiadiazole?
The InChIKey is NTVJOWWZTFQOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N6O.C22H22F2N6S.C19H18FN7S.C18H16FN7S/c2*1-22(2,3)21-28-27-20(31-21)15-12-25-30-10-8-18(26-19(15)30)29-9-4-5-17(29)14-11-13(23)6-7-16(14)24;1-2-17-24-25-19(28-17)14-11-22-27-7-5-16(23-18(14)27)26-6-3-4-15(26)12-8-13(20)10-21-9-12;1-11-23-24-18(27-11)14-10-21-26-6-4-16(22-17(14)26)25-5-2-3-15(25)12-7-13(19)9-20-8-12/h2*6-8,10-12,17H,4-5,9H2,1-3H3;5,7-11,15H,2-4,6H2,1H3;4,6-10,15H,2-3,5H2,1H3.
What are the key properties of 2-tert-butyl-5-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-oxadiazole;2-tert-butyl-5-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-thiadiazole;2-ethyl-5-[5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-thiadiazole;2-[5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-methyl-1,3,4-thiadiazole?
2-tert-butyl-5-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-oxadiazole;2-tert-butyl-5-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-thiadiazole;2-ethyl-5-[5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-thiadiazole;2-[5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-methyl-1,3,4-thiadiazole has a molecular weight of 1641.88 g/mol, XLogP of 16.98, 13 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-oxadiazole;2-tert-butyl-5-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-thiadiazole;2-ethyl-5-[5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-thiadiazole;2-[5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-methyl-1,3,4-thiadiazole is sourced from PubChem (CID 159883502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).