2-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-propan-2-yl-1,3,4-thiadiazole

C21H20F2N6S — CID 121395326

IUPAC2-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-propan-2-yl-1,3,4-thiadiazole
SMILESCC(C)c1nnc(-c2cnn3ccc(N4CCCC4c4cc(F)ccc4F)nc23)s1
InChIInChI=1S/C21H20F2N6S/c1-12(2)20-26-27-21(30-20)15-11-24-29-9-7-18(25-19(15)29)28-8-3-4-17(28)14-10-13(22)5-6-16(14)23/h5-7,9-12,17H,3-4,8H2,1-2H3
InChIKeyDGJJSBRBADAXAU-UHFFFAOYSA-N
MW426.50 g/mol
LogP4.99
Rot. Bonds4

About 2-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-propan-2-yl-1,3,4-thiadiazole

2-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-propan-2-yl-1,3,4-thiadiazole (PubChem CID 121395326) has the molecular formula C21H20F2N6S and a molecular weight of 426.50 g/mol. Its IUPAC name is 2-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-propan-2-yl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-propan-2-yl-1,3,4-thiadiazole
PubChem CID121395326
Molecular FormulaC21H20F2N6S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Name2-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-propan-2-yl-1,3,4-thiadiazole
SMILESCC(C)c1nnc(-c2cnn3ccc(N4CCCC4c4cc(F)ccc4F)nc23)s1
InChIInChI=1S/C21H20F2N6S/c1-12(2)20-26-27-21(30-20)15-11-24-29-9-7-18(25-19(15)29)28-8-3-4-17(28)14-10-13(22)5-6-16(14)23/h5-7,9-12,17H,3-4,8H2,1-2H3
InChIKeyDGJJSBRBADAXAU-UHFFFAOYSA-N
XLogP4.99
TPSA59.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-propan-2-yl-1,3,4-thiadiazole?
The IUPAC name of 2-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-propan-2-yl-1,3,4-thiadiazole (CID 121395326) is 2-[5-[2-(2,5-difluorophenyl)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-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-propan-2-yl-1,3,4-thiadiazole?
The canonical SMILES for 2-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-propan-2-yl-1,3,4-thiadiazole is CC(C)c1nnc(-c2cnn3ccc(N4CCCC4c4cc(F)ccc4F)nc23)s1.
What is the InChIKey of 2-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-propan-2-yl-1,3,4-thiadiazole?
The InChIKey is DGJJSBRBADAXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N6S/c1-12(2)20-26-27-21(30-20)15-11-24-29-9-7-18(25-19(15)29)28-8-3-4-17(28)14-10-13(22)5-6-16(14)23/h5-7,9-12,17H,3-4,8H2,1-2H3.
What are the key properties of 2-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-propan-2-yl-1,3,4-thiadiazole?
2-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-propan-2-yl-1,3,4-thiadiazole has a molecular weight of 426.50 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-propan-2-yl-1,3,4-thiadiazole is sourced from PubChem (CID 121395326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).