[7-(3-amino-4-fluoro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone

C17H11FN4OS — CID 76974101

IUPAC[7-(3-amino-4-fluoro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone
SMILESN[13c]1[13cH][13c](-c2ccnc3c(C(=O)c4cccs4)cnn23)[13cH][13cH][13c]1F
InChIInChI=1S/C17H11FN4OS/c18-12-4-3-10(8-13(12)19)14-5-6-20-17-11(9-21-22(14)17)16(23)15-2-1-7-24-15/h1-9H,19H2/i3+1,4+1,8+1,10+1,12+1,13+1
InChIKeyRRGDWNXLASGNFJ-VLGZGZRSSA-N
MW344.32 g/mol
LogP3.41
Rot. Bonds3

About [7-(3-amino-4-fluoro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone

[7-(3-amino-4-fluoro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone (PubChem CID 76974101) has the molecular formula C17H11FN4OS and a molecular weight of 344.32 g/mol. Its IUPAC name is [7-(3-amino-4-fluoro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[7-(3-amino-4-fluoro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone
PubChem CID76974101
Molecular FormulaC17H11FN4OS
Molecular Weight344.32 g/mol
Exact Mass344.08
IUPAC Name[7-(3-amino-4-fluoro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone
SMILESN[13c]1[13cH][13c](-c2ccnc3c(C(=O)c4cccs4)cnn23)[13cH][13cH][13c]1F
InChIInChI=1S/C17H11FN4OS/c18-12-4-3-10(8-13(12)19)14-5-6-20-17-11(9-21-22(14)17)16(23)15-2-1-7-24-15/h1-9H,19H2/i3+1,4+1,8+1,10+1,12+1,13+1
InChIKeyRRGDWNXLASGNFJ-VLGZGZRSSA-N
XLogP3.41
TPSA73.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [7-(3-amino-4-fluoro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone?
The IUPAC name of [7-(3-amino-4-fluoro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone (CID 76974101) is [7-(3-amino-4-fluoro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [7-(3-amino-4-fluoro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [7-(3-amino-4-fluoro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone is N[13c]1[13cH][13c](-c2ccnc3c(C(=O)c4cccs4)cnn23)[13cH][13cH][13c]1F.
What is the InChIKey of [7-(3-amino-4-fluoro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone?
The InChIKey is RRGDWNXLASGNFJ-VLGZGZRSSA-N. The full InChI is InChI=1S/C17H11FN4OS/c18-12-4-3-10(8-13(12)19)14-5-6-20-17-11(9-21-22(14)17)16(23)15-2-1-7-24-15/h1-9H,19H2/i3+1,4+1,8+1,10+1,12+1,13+1.
What are the key properties of [7-(3-amino-4-fluoro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone?
[7-(3-amino-4-fluoro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone has a molecular weight of 344.32 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(3-amino-4-fluoro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 76974101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).