2-tert-butyl-5-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-oxadiazole;2-tert-butyl-5-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-thiadiazole;5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]-3-(3-methylidene-1H-isoindol-2-yl)pyrazolo[1,5-a]pyrimidine;2-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-propan-2-yl-1,3,4-thiadiazole

C94H85F8N23OS2 — CID 167570762

IUPAC2-tert-butyl-5-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-oxadiazole;2-tert-butyl-5-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-thiadiazole;5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]-3-(3-methylidene-1H-isoindol-2-yl)pyrazolo[1,5-a]pyrimidine;2-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-propan-2-yl-1,3,4-thiadiazole
SMILESC=C1c2ccccc2CN1c1cnn2ccc(N3CC[C@H]4C[C@]43c3cc(F)ccc3F)nc12.CC(C)(C)c1nnc(-c2cnn3ccc(N4CC[C@H]5C[C@]54c4cc(F)ccc4F)nc23)o1.CC(C)(C)c1nnc(-c2cnn3ccc(N4CC[C@H]5C[C@]54c4cc(F)ccc4F)nc23)s1.CC(C)c1nnc(-c2cnn3ccc(N4CC[C@H]5C[C@]54c4cc(F)ccc4F)nc23)s1
InChIInChI=1S/C26H21F2N5.C23H22F2N6O.C23H22F2N6S.C22H20F2N6S/c1-16-20-5-3-2-4-17(20)15-31(16)23-14-29-33-11-9-24(30-25(23)33)32-10-8-18-13-26(18,32)21-12-19(27)6-7-22(21)28;2*1-22(2,3)21-29-28-20(32-21)15-12-26-31-9-7-18(27-19(15)31)30-8-6-13-11-23(13,30)16-10-14(24)4-5-17(16)25;1-12(2)20-27-28-21(31-20)15-11-25-30-8-6-18(26-19(15)30)29-7-5-13-10-22(13,29)16-9-14(23)3-4-17(16)24/h2-7,9,11-12,14,18H,1,8,10,13,15H2;2*4-5,7,9-10,12-13H,6,8,11H2,1-3H3;3-4,6,8-9,11-13H,5,7,10H2,1-2H3/t18-,26+;2*13-,23+;13-,22+/m0000/s1
InChIKeyFWLFBVWCCUHSSV-HUMUJVOOSA-N
MW1768.99 g/mol
LogP19.33
Rot. Bonds13

About 2-tert-butyl-5-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-oxadiazole;2-tert-butyl-5-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-thiadiazole;5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]-3-(3-methylidene-1H-isoindol-2-yl)pyrazolo[1,5-a]pyrimidine;2-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-propan-2-yl-1,3,4-thiadiazole

2-tert-butyl-5-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-oxadiazole;2-tert-butyl-5-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-thiadiazole;5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]-3-(3-methylidene-1H-isoindol-2-yl)pyrazolo[1,5-a]pyrimidine;2-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-propan-2-yl-1,3,4-thiadiazole (PubChem CID 167570762) has the molecular formula C94H85F8N23OS2 and a molecular weight of 1768.99 g/mol. Its IUPAC name is 2-tert-butyl-5-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-oxadiazole;2-tert-butyl-5-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-thiadiazole;5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]-3-(3-methylidene-1H-isoindol-2-yl)pyrazolo[1,5-a]pyrimidine;2-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-propan-2-yl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-tert-butyl-5-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-oxadiazole;2-tert-butyl-5-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-thiadiazole;5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]-3-(3-methylidene-1H-isoindol-2-yl)pyrazolo[1,5-a]pyrimidine;2-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-propan-2-yl-1,3,4-thiadiazole
PubChem CID167570762
Molecular FormulaC94H85F8N23OS2
Molecular Weight1768.99 g/mol
Exact Mass1767.66
IUPAC Name2-tert-butyl-5-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-oxadiazole;2-tert-butyl-5-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-thiadiazole;5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]-3-(3-methylidene-1H-isoindol-2-yl)pyrazolo[1,5-a]pyrimidine;2-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-propan-2-yl-1,3,4-thiadiazole
SMILESC=C1c2ccccc2CN1c1cnn2ccc(N3CC[C@H]4C[C@]43c3cc(F)ccc3F)nc12.CC(C)(C)c1nnc(-c2cnn3ccc(N4CC[C@H]5C[C@]54c4cc(F)ccc4F)nc23)o1.CC(C)(C)c1nnc(-c2cnn3ccc(N4CC[C@H]5C[C@]54c4cc(F)ccc4F)nc23)s1.CC(C)c1nnc(-c2cnn3ccc(N4CC[C@H]5C[C@]54c4cc(F)ccc4F)nc23)s1
InChIInChI=1S/C26H21F2N5.C23H22F2N6O.C23H22F2N6S.C22H20F2N6S/c1-16-20-5-3-2-4-17(20)15-31(16)23-14-29-33-11-9-24(30-25(23)33)32-10-8-18-13-26(18,32)21-12-19(27)6-7-22(21)28;2*1-22(2,3)21-29-28-20(32-21)15-12-26-31-9-7-18(27-19(15)31)30-8-6-13-11-23(13,30)16-10-14(24)4-5-17(16)25;1-12(2)20-27-28-21(31-20)15-11-25-30-8-6-18(26-19(15)30)29-7-5-13-10-22(13,29)16-9-14(23)3-4-17(16)24/h2-7,9,11-12,14,18H,1,8,10,13,15H2;2*4-5,7,9-10,12-13H,6,8,11H2,1-3H3;3-4,6,8-9,11-13H,5,7,10H2,1-2H3/t18-,26+;2*13-,23+;13-,22+/m0000/s1
InChIKeyFWLFBVWCCUHSSV-HUMUJVOOSA-N
XLogP19.33
TPSA227.44 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds13
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001768.99
LogP ≤ 519.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Analyze 2-tert-butyl-5-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-oxadiazole;2-tert-butyl-5-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-thiadiazole;5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]-3-(3-methylidene-1H-isoindol-2-yl)pyrazolo[1,5-a]pyrimidine;2-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-propan-2-yl-1,3,4-thiadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-oxadiazole;2-tert-butyl-5-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-thiadiazole;5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]-3-(3-methylidene-1H-isoindol-2-yl)pyrazolo[1,5-a]pyrimidine;2-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-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-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-oxadiazole;2-tert-butyl-5-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-thiadiazole;5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]-3-(3-methylidene-1H-isoindol-2-yl)pyrazolo[1,5-a]pyrimidine;2-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-propan-2-yl-1,3,4-thiadiazole (CID 167570762) is 2-tert-butyl-5-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-oxadiazole;2-tert-butyl-5-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-thiadiazole;5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]-3-(3-methylidene-1H-isoindol-2-yl)pyrazolo[1,5-a]pyrimidine;2-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-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-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-oxadiazole;2-tert-butyl-5-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-thiadiazole;5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]-3-(3-methylidene-1H-isoindol-2-yl)pyrazolo[1,5-a]pyrimidine;2-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-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-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-oxadiazole;2-tert-butyl-5-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-thiadiazole;5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]-3-(3-methylidene-1H-isoindol-2-yl)pyrazolo[1,5-a]pyrimidine;2-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-propan-2-yl-1,3,4-thiadiazole is C=C1c2ccccc2CN1c1cnn2ccc(N3CC[C@H]4C[C@]43c3cc(F)ccc3F)nc12.CC(C)(C)c1nnc(-c2cnn3ccc(N4CC[C@H]5C[C@]54c4cc(F)ccc4F)nc23)o1.CC(C)(C)c1nnc(-c2cnn3ccc(N4CC[C@H]5C[C@]54c4cc(F)ccc4F)nc23)s1.CC(C)c1nnc(-c2cnn3ccc(N4CC[C@H]5C[C@]54c4cc(F)ccc4F)nc23)s1.
What is the InChIKey of 2-tert-butyl-5-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-oxadiazole;2-tert-butyl-5-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-thiadiazole;5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]-3-(3-methylidene-1H-isoindol-2-yl)pyrazolo[1,5-a]pyrimidine;2-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-propan-2-yl-1,3,4-thiadiazole?
The InChIKey is FWLFBVWCCUHSSV-HUMUJVOOSA-N. The full InChI is InChI=1S/C26H21F2N5.C23H22F2N6O.C23H22F2N6S.C22H20F2N6S/c1-16-20-5-3-2-4-17(20)15-31(16)23-14-29-33-11-9-24(30-25(23)33)32-10-8-18-13-26(18,32)21-12-19(27)6-7-22(21)28;2*1-22(2,3)21-29-28-20(32-21)15-12-26-31-9-7-18(27-19(15)31)30-8-6-13-11-23(13,30)16-10-14(24)4-5-17(16)25;1-12(2)20-27-28-21(31-20)15-11-25-30-8-6-18(26-19(15)30)29-7-5-13-10-22(13,29)16-9-14(23)3-4-17(16)24/h2-7,9,11-12,14,18H,1,8,10,13,15H2;2*4-5,7,9-10,12-13H,6,8,11H2,1-3H3;3-4,6,8-9,11-13H,5,7,10H2,1-2H3/t18-,26+;2*13-,23+;13-,22+/m0000/s1.
What are the key properties of 2-tert-butyl-5-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-oxadiazole;2-tert-butyl-5-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-thiadiazole;5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]-3-(3-methylidene-1H-isoindol-2-yl)pyrazolo[1,5-a]pyrimidine;2-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-propan-2-yl-1,3,4-thiadiazole?
2-tert-butyl-5-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-oxadiazole;2-tert-butyl-5-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-thiadiazole;5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]-3-(3-methylidene-1H-isoindol-2-yl)pyrazolo[1,5-a]pyrimidine;2-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-propan-2-yl-1,3,4-thiadiazole has a molecular weight of 1768.99 g/mol, XLogP of 19.33, 13 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-oxadiazole;2-tert-butyl-5-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-thiadiazole;5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]-3-(3-methylidene-1H-isoindol-2-yl)pyrazolo[1,5-a]pyrimidine;2-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-propan-2-yl-1,3,4-thiadiazole is sourced from PubChem (CID 167570762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).