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

C21H16F2N8S — CID 121395054

IUPAC2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-(1H-pyrazol-5-yl)-1,3,4-thiadiazole
SMILESFc1ccc(F)c([C@H]2CCCN2c2ccn3ncc(-c4nnc(-c5ccn[nH]5)s4)c3n2)c1
InChIInChI=1S/C21H16F2N8S/c22-12-3-4-15(23)13(10-12)17-2-1-8-30(17)18-6-9-31-19(26-18)14(11-25-31)20-28-29-21(32-20)16-5-7-24-27-16/h3-7,9-11,17H,1-2,8H2,(H,24,27)/t17-/m1/s1
InChIKeyVSQBBUDCWNETNS-QGZVFWFLSA-N
MW450.48 g/mol
LogP4.26
Rot. Bonds4

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

2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-(1H-pyrazol-5-yl)-1,3,4-thiadiazole (PubChem CID 121395054) has the molecular formula C21H16F2N8S and a molecular weight of 450.48 g/mol. Its IUPAC name is 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-(1H-pyrazol-5-yl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-(1H-pyrazol-5-yl)-1,3,4-thiadiazole
PubChem CID121395054
Molecular FormulaC21H16F2N8S
Molecular Weight450.48 g/mol
Exact Mass450.12
IUPAC Name2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-(1H-pyrazol-5-yl)-1,3,4-thiadiazole
SMILESFc1ccc(F)c([C@H]2CCCN2c2ccn3ncc(-c4nnc(-c5ccn[nH]5)s4)c3n2)c1
InChIInChI=1S/C21H16F2N8S/c22-12-3-4-15(23)13(10-12)17-2-1-8-30(17)18-6-9-31-19(26-18)14(11-25-31)20-28-29-21(32-20)16-5-7-24-27-16/h3-7,9-11,17H,1-2,8H2,(H,24,27)/t17-/m1/s1
InChIKeyVSQBBUDCWNETNS-QGZVFWFLSA-N
XLogP4.26
TPSA87.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-(1H-pyrazol-5-yl)-1,3,4-thiadiazole?
The IUPAC name of 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-(1H-pyrazol-5-yl)-1,3,4-thiadiazole (CID 121395054) is 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-(1H-pyrazol-5-yl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-(1H-pyrazol-5-yl)-1,3,4-thiadiazole?
The canonical SMILES for 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-(1H-pyrazol-5-yl)-1,3,4-thiadiazole is Fc1ccc(F)c([C@H]2CCCN2c2ccn3ncc(-c4nnc(-c5ccn[nH]5)s4)c3n2)c1.
What is the InChIKey of 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-(1H-pyrazol-5-yl)-1,3,4-thiadiazole?
The InChIKey is VSQBBUDCWNETNS-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H16F2N8S/c22-12-3-4-15(23)13(10-12)17-2-1-8-30(17)18-6-9-31-19(26-18)14(11-25-31)20-28-29-21(32-20)16-5-7-24-27-16/h3-7,9-11,17H,1-2,8H2,(H,24,27)/t17-/m1/s1.
What are the key properties of 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-(1H-pyrazol-5-yl)-1,3,4-thiadiazole?
2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-(1H-pyrazol-5-yl)-1,3,4-thiadiazole has a molecular weight of 450.48 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-(1H-pyrazol-5-yl)-1,3,4-thiadiazole is sourced from PubChem (CID 121395054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).