1,1,1-trifluoropropan-2-yl 6-fluoro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate

C20H14F4N4O4 — CID 174222328

IUPAC1,1,1-trifluoropropan-2-yl 6-fluoro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate
SMILESCC(OC(=O)c1c(F)ccc2cc(CNC(=O)c3cnn4cccnc34)oc12)C(F)(F)F
InChIInChI=1S/C20H14F4N4O4/c1-10(20(22,23)24)31-19(30)15-14(21)4-3-11-7-12(32-16(11)15)8-26-18(29)13-9-27-28-6-2-5-25-17(13)28/h2-7,9-10H,8H2,1H3,(H,26,29)
InChIKeyMSCFKCMRBHZGCY-UHFFFAOYSA-N
MW450.35 g/mol
LogP3.65
Rot. Bonds5

About 1,1,1-trifluoropropan-2-yl 6-fluoro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate

1,1,1-trifluoropropan-2-yl 6-fluoro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate (PubChem CID 174222328) has the molecular formula C20H14F4N4O4 and a molecular weight of 450.35 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl 6-fluoro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate.

Molecular Properties

Compound Name1,1,1-trifluoropropan-2-yl 6-fluoro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate
PubChem CID174222328
Molecular FormulaC20H14F4N4O4
Molecular Weight450.35 g/mol
Exact Mass450.10
IUPAC Name1,1,1-trifluoropropan-2-yl 6-fluoro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate
SMILESCC(OC(=O)c1c(F)ccc2cc(CNC(=O)c3cnn4cccnc34)oc12)C(F)(F)F
InChIInChI=1S/C20H14F4N4O4/c1-10(20(22,23)24)31-19(30)15-14(21)4-3-11-7-12(32-16(11)15)8-26-18(29)13-9-27-28-6-2-5-25-17(13)28/h2-7,9-10H,8H2,1H3,(H,26,29)
InChIKeyMSCFKCMRBHZGCY-UHFFFAOYSA-N
XLogP3.65
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.35
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropropan-2-yl 6-fluoro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate?
The IUPAC name of 1,1,1-trifluoropropan-2-yl 6-fluoro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate (CID 174222328) is 1,1,1-trifluoropropan-2-yl 6-fluoro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate.
What is the SMILES notation for 1,1,1-trifluoropropan-2-yl 6-fluoro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate?
The canonical SMILES for 1,1,1-trifluoropropan-2-yl 6-fluoro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate is CC(OC(=O)c1c(F)ccc2cc(CNC(=O)c3cnn4cccnc34)oc12)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoropropan-2-yl 6-fluoro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate?
The InChIKey is MSCFKCMRBHZGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F4N4O4/c1-10(20(22,23)24)31-19(30)15-14(21)4-3-11-7-12(32-16(11)15)8-26-18(29)13-9-27-28-6-2-5-25-17(13)28/h2-7,9-10H,8H2,1H3,(H,26,29).
What are the key properties of 1,1,1-trifluoropropan-2-yl 6-fluoro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate?
1,1,1-trifluoropropan-2-yl 6-fluoro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate has a molecular weight of 450.35 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropropan-2-yl 6-fluoro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate is sourced from PubChem (CID 174222328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).