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

C25H20F2N6O4 — CID 59460936

IUPAC3-fluoro-7-N-[(4-fluoro-3-methylphenyl)methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCc1cc(CNC(=O)c2cc(C(=O)NCc3ccc4oc(=O)n(C)c4c3)nc3c(F)cnn23)ccc1F
InChIInChI=1S/C25H20F2N6O4/c1-13-7-14(3-5-16(13)26)10-29-24(35)20-9-18(31-22-17(27)12-30-33(20)22)23(34)28-11-15-4-6-21-19(8-15)32(2)25(36)37-21/h3-9,12H,10-11H2,1-2H3,(H,28,34)(H,29,35)
InChIKeyHEAGCUNWMMEAPR-UHFFFAOYSA-N
MW506.47 g/mol
LogP2.62
Rot. Bonds6

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

3-fluoro-7-N-[(4-fluoro-3-methylphenyl)methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59460936) has the molecular formula C25H20F2N6O4 and a molecular weight of 506.47 g/mol. Its IUPAC name is 3-fluoro-7-N-[(4-fluoro-3-methylphenyl)methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name3-fluoro-7-N-[(4-fluoro-3-methylphenyl)methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID59460936
Molecular FormulaC25H20F2N6O4
Molecular Weight506.47 g/mol
Exact Mass506.15
IUPAC Name3-fluoro-7-N-[(4-fluoro-3-methylphenyl)methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCc1cc(CNC(=O)c2cc(C(=O)NCc3ccc4oc(=O)n(C)c4c3)nc3c(F)cnn23)ccc1F
InChIInChI=1S/C25H20F2N6O4/c1-13-7-14(3-5-16(13)26)10-29-24(35)20-9-18(31-22-17(27)12-30-33(20)22)23(34)28-11-15-4-6-21-19(8-15)32(2)25(36)37-21/h3-9,12H,10-11H2,1-2H3,(H,28,34)(H,29,35)
InChIKeyHEAGCUNWMMEAPR-UHFFFAOYSA-N
XLogP2.62
TPSA123.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.47
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-7-N-[(4-fluoro-3-methylphenyl)methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 3-fluoro-7-N-[(4-fluoro-3-methylphenyl)methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59460936) is 3-fluoro-7-N-[(4-fluoro-3-methylphenyl)methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 3-fluoro-7-N-[(4-fluoro-3-methylphenyl)methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 3-fluoro-7-N-[(4-fluoro-3-methylphenyl)methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc4oc(=O)n(C)c4c3)nc3c(F)cnn23)ccc1F.
What is the InChIKey of 3-fluoro-7-N-[(4-fluoro-3-methylphenyl)methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is HEAGCUNWMMEAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N6O4/c1-13-7-14(3-5-16(13)26)10-29-24(35)20-9-18(31-22-17(27)12-30-33(20)22)23(34)28-11-15-4-6-21-19(8-15)32(2)25(36)37-21/h3-9,12H,10-11H2,1-2H3,(H,28,34)(H,29,35).
What are the key properties of 3-fluoro-7-N-[(4-fluoro-3-methylphenyl)methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
3-fluoro-7-N-[(4-fluoro-3-methylphenyl)methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 506.47 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-7-N-[(4-fluoro-3-methylphenyl)methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59460936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).