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

C21H17F3N4O5 — CID 164866638

IUPAC1,1,1-trifluoropropan-2-yl 5-methoxy-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate
SMILESCOc1cc(C(=O)OC(C)C(F)(F)F)c2oc(CNC(=O)c3cnn4cccnc34)cc2c1
InChIInChI=1S/C21H17F3N4O5/c1-11(21(22,23)24)32-20(30)15-8-13(31-2)6-12-7-14(33-17(12)15)9-26-19(29)16-10-27-28-5-3-4-25-18(16)28/h3-8,10-11H,9H2,1-2H3,(H,26,29)
InChIKeyFRAJVWHSCNMKMU-UHFFFAOYSA-N
MW462.38 g/mol
LogP3.52
Rot. Bonds6

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

1,1,1-trifluoropropan-2-yl 5-methoxy-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate (PubChem CID 164866638) has the molecular formula C21H17F3N4O5 and a molecular weight of 462.38 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl 5-methoxy-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate.

Molecular Properties

Compound Name1,1,1-trifluoropropan-2-yl 5-methoxy-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate
PubChem CID164866638
Molecular FormulaC21H17F3N4O5
Molecular Weight462.38 g/mol
Exact Mass462.12
IUPAC Name1,1,1-trifluoropropan-2-yl 5-methoxy-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate
SMILESCOc1cc(C(=O)OC(C)C(F)(F)F)c2oc(CNC(=O)c3cnn4cccnc34)cc2c1
InChIInChI=1S/C21H17F3N4O5/c1-11(21(22,23)24)32-20(30)15-8-13(31-2)6-12-7-14(33-17(12)15)9-26-19(29)16-10-27-28-5-3-4-25-18(16)28/h3-8,10-11H,9H2,1-2H3,(H,26,29)
InChIKeyFRAJVWHSCNMKMU-UHFFFAOYSA-N
XLogP3.52
TPSA107.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.38
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropropan-2-yl 5-methoxy-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate?
The IUPAC name of 1,1,1-trifluoropropan-2-yl 5-methoxy-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate (CID 164866638) is 1,1,1-trifluoropropan-2-yl 5-methoxy-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 5-methoxy-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate?
The canonical SMILES for 1,1,1-trifluoropropan-2-yl 5-methoxy-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate is COc1cc(C(=O)OC(C)C(F)(F)F)c2oc(CNC(=O)c3cnn4cccnc34)cc2c1.
What is the InChIKey of 1,1,1-trifluoropropan-2-yl 5-methoxy-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate?
The InChIKey is FRAJVWHSCNMKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O5/c1-11(21(22,23)24)32-20(30)15-8-13(31-2)6-12-7-14(33-17(12)15)9-26-19(29)16-10-27-28-5-3-4-25-18(16)28/h3-8,10-11H,9H2,1-2H3,(H,26,29).
What are the key properties of 1,1,1-trifluoropropan-2-yl 5-methoxy-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate?
1,1,1-trifluoropropan-2-yl 5-methoxy-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate has a molecular weight of 462.38 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropropan-2-yl 5-methoxy-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate is sourced from PubChem (CID 164866638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).