N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-1-benzofuran-2-carboxamide

C24H16FN7O3 — CID 135880988

IUPACN-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-1-benzofuran-2-carboxamide
SMILESCc1cc(NC(=O)c2cc3ccccc3o2)n(-c2nc3c(cnn3-c3ccc(F)cc3)c(=O)[nH]2)n1
InChIInChI=1S/C24H16FN7O3/c1-13-10-20(27-23(34)19-11-14-4-2-3-5-18(14)35-19)32(30-13)24-28-21-17(22(33)29-24)12-26-31(21)16-8-6-15(25)7-9-16/h2-12H,1H3,(H,27,34)(H,28,29,33)
InChIKeyXXFGGCGFQUZYFK-UHFFFAOYSA-N
MW469.44 g/mol
LogP3.74
Rot. Bonds4

About N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-1-benzofuran-2-carboxamide

N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-1-benzofuran-2-carboxamide (PubChem CID 135880988) has the molecular formula C24H16FN7O3 and a molecular weight of 469.44 g/mol. Its IUPAC name is N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-1-benzofuran-2-carboxamide
PubChem CID135880988
Molecular FormulaC24H16FN7O3
Molecular Weight469.44 g/mol
Exact Mass469.13
IUPAC NameN-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-1-benzofuran-2-carboxamide
SMILESCc1cc(NC(=O)c2cc3ccccc3o2)n(-c2nc3c(cnn3-c3ccc(F)cc3)c(=O)[nH]2)n1
InChIInChI=1S/C24H16FN7O3/c1-13-10-20(27-23(34)19-11-14-4-2-3-5-18(14)35-19)32(30-13)24-28-21-17(22(33)29-24)12-26-31(21)16-8-6-15(25)7-9-16/h2-12H,1H3,(H,27,34)(H,28,29,33)
InChIKeyXXFGGCGFQUZYFK-UHFFFAOYSA-N
XLogP3.74
TPSA123.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.44
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-1-benzofuran-2-carboxamide (CID 135880988) is N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-1-benzofuran-2-carboxamide is Cc1cc(NC(=O)c2cc3ccccc3o2)n(-c2nc3c(cnn3-c3ccc(F)cc3)c(=O)[nH]2)n1.
What is the InChIKey of N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-1-benzofuran-2-carboxamide?
The InChIKey is XXFGGCGFQUZYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16FN7O3/c1-13-10-20(27-23(34)19-11-14-4-2-3-5-18(14)35-19)32(30-13)24-28-21-17(22(33)29-24)12-26-31(21)16-8-6-15(25)7-9-16/h2-12H,1H3,(H,27,34)(H,28,29,33).
What are the key properties of N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-1-benzofuran-2-carboxamide?
N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-1-benzofuran-2-carboxamide has a molecular weight of 469.44 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 135880988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).