2-amino-5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbothioamide

C17H16F2N6S — CID 134480514

IUPAC2-amino-5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbothioamide
SMILESNC(=S)c1c(N)nn2ccc(N3CCCC3c3cc(F)ccc3F)nc12
InChIInChI=1S/C17H16F2N6S/c18-9-3-4-11(19)10(8-9)12-2-1-6-24(12)13-5-7-25-17(22-13)14(16(21)26)15(20)23-25/h3-5,7-8,12H,1-2,6H2,(H2,20,23)(H2,21,26)
InChIKeyOXMXXXUBBHALNH-UHFFFAOYSA-N
MW374.42 g/mol
LogP2.57
Rot. Bonds3

About 2-amino-5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbothioamide

2-amino-5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbothioamide (PubChem CID 134480514) has the molecular formula C17H16F2N6S and a molecular weight of 374.42 g/mol. Its IUPAC name is 2-amino-5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbothioamide.

Molecular Properties

Compound Name2-amino-5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbothioamide
PubChem CID134480514
Molecular FormulaC17H16F2N6S
Molecular Weight374.42 g/mol
Exact Mass374.11
IUPAC Name2-amino-5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbothioamide
SMILESNC(=S)c1c(N)nn2ccc(N3CCCC3c3cc(F)ccc3F)nc12
InChIInChI=1S/C17H16F2N6S/c18-9-3-4-11(19)10(8-9)12-2-1-6-24(12)13-5-7-25-17(22-13)14(16(21)26)15(20)23-25/h3-5,7-8,12H,1-2,6H2,(H2,20,23)(H2,21,26)
InChIKeyOXMXXXUBBHALNH-UHFFFAOYSA-N
XLogP2.57
TPSA85.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbothioamide?
The IUPAC name of 2-amino-5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbothioamide (CID 134480514) is 2-amino-5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbothioamide.
What is the SMILES notation for 2-amino-5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbothioamide?
The canonical SMILES for 2-amino-5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbothioamide is NC(=S)c1c(N)nn2ccc(N3CCCC3c3cc(F)ccc3F)nc12.
What is the InChIKey of 2-amino-5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbothioamide?
The InChIKey is OXMXXXUBBHALNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N6S/c18-9-3-4-11(19)10(8-9)12-2-1-6-24(12)13-5-7-25-17(22-13)14(16(21)26)15(20)23-25/h3-5,7-8,12H,1-2,6H2,(H2,20,23)(H2,21,26).
What are the key properties of 2-amino-5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbothioamide?
2-amino-5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbothioamide has a molecular weight of 374.42 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbothioamide is sourced from PubChem (CID 134480514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).