3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(4-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C25H21FN6O4 — CID 59460676

IUPAC3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(4-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCc1ccc(CNC(=O)c2cc(C(=O)NCc3ccc4oc(=O)n(C)c4c3)nc3c(F)cnn23)cc1
InChIInChI=1S/C25H21FN6O4/c1-14-3-5-15(6-4-14)11-28-24(34)20-10-18(30-22-17(26)13-29-32(20)22)23(33)27-12-16-7-8-21-19(9-16)31(2)25(35)36-21/h3-10,13H,11-12H2,1-2H3,(H,27,33)(H,28,34)
InChIKeyUHPVRJVAEMUSNX-UHFFFAOYSA-N
MW488.48 g/mol
LogP2.48
Rot. Bonds6

About 3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(4-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(4-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59460676) has the molecular formula C25H21FN6O4 and a molecular weight of 488.48 g/mol. Its IUPAC name is 3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(4-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(4-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID59460676
Molecular FormulaC25H21FN6O4
Molecular Weight488.48 g/mol
Exact Mass488.16
IUPAC Name3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(4-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCc1ccc(CNC(=O)c2cc(C(=O)NCc3ccc4oc(=O)n(C)c4c3)nc3c(F)cnn23)cc1
InChIInChI=1S/C25H21FN6O4/c1-14-3-5-15(6-4-14)11-28-24(34)20-10-18(30-22-17(26)13-29-32(20)22)23(33)27-12-16-7-8-21-19(9-16)31(2)25(35)36-21/h3-10,13H,11-12H2,1-2H3,(H,27,33)(H,28,34)
InChIKeyUHPVRJVAEMUSNX-UHFFFAOYSA-N
XLogP2.48
TPSA123.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.48
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(4-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(4-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59460676) is 3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(4-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(4-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(4-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is Cc1ccc(CNC(=O)c2cc(C(=O)NCc3ccc4oc(=O)n(C)c4c3)nc3c(F)cnn23)cc1.
What is the InChIKey of 3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(4-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is UHPVRJVAEMUSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6O4/c1-14-3-5-15(6-4-14)11-28-24(34)20-10-18(30-22-17(26)13-29-32(20)22)23(33)27-12-16-7-8-21-19(9-16)31(2)25(35)36-21/h3-10,13H,11-12H2,1-2H3,(H,27,33)(H,28,34).
What are the key properties of 3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(4-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(4-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 488.48 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(4-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59460676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).