3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]-7-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C22H16FN7O4 — CID 59460916

IUPAC3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]-7-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESO=C(NCc1ccc2oc(=O)[nH]c2c1)c1cc(C(=O)NCc2cccnc2)n2ncc(F)c2n1
InChIInChI=1S/C22H16FN7O4/c23-14-11-27-30-17(21(32)26-10-13-2-1-5-24-8-13)7-16(28-19(14)30)20(31)25-9-12-3-4-18-15(6-12)29-22(33)34-18/h1-8,11H,9-10H2,(H,25,31)(H,26,32)(H,29,33)
InChIKeyQUQCBCSPLNOEES-UHFFFAOYSA-N
MW461.41 g/mol
LogP1.56
Rot. Bonds6

About 3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]-7-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]-7-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59460916) has the molecular formula C22H16FN7O4 and a molecular weight of 461.41 g/mol. Its IUPAC name is 3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]-7-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]-7-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID59460916
Molecular FormulaC22H16FN7O4
Molecular Weight461.41 g/mol
Exact Mass461.12
IUPAC Name3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]-7-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESO=C(NCc1ccc2oc(=O)[nH]c2c1)c1cc(C(=O)NCc2cccnc2)n2ncc(F)c2n1
InChIInChI=1S/C22H16FN7O4/c23-14-11-27-30-17(21(32)26-10-13-2-1-5-24-8-13)7-16(28-19(14)30)20(31)25-9-12-3-4-18-15(6-12)29-22(33)34-18/h1-8,11H,9-10H2,(H,25,31)(H,26,32)(H,29,33)
InChIKeyQUQCBCSPLNOEES-UHFFFAOYSA-N
XLogP1.56
TPSA147.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.41
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]-7-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]-7-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59460916) is 3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]-7-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]-7-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]-7-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is O=C(NCc1ccc2oc(=O)[nH]c2c1)c1cc(C(=O)NCc2cccnc2)n2ncc(F)c2n1.
What is the InChIKey of 3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]-7-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is QUQCBCSPLNOEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN7O4/c23-14-11-27-30-17(21(32)26-10-13-2-1-5-24-8-13)7-16(28-19(14)30)20(31)25-9-12-3-4-18-15(6-12)29-22(33)34-18/h1-8,11H,9-10H2,(H,25,31)(H,26,32)(H,29,33).
What are the key properties of 3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]-7-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]-7-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 461.41 g/mol, XLogP of 1.56, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]-7-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59460916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).