3-fluoro-7-N-[(4-fluorophenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C24H18F2N6O4 — CID 24872120

IUPAC3-fluoro-7-N-[(4-fluorophenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESO=C1COc2ccc(CNC(=O)c3cc(C(=O)NCc4ccc(F)cc4)n4ncc(F)c4n3)cc2N1
InChIInChI=1S/C24H18F2N6O4/c25-15-4-1-13(2-5-15)9-28-24(35)19-8-18(31-22-16(26)11-29-32(19)22)23(34)27-10-14-3-6-20-17(7-14)30-21(33)12-36-20/h1-8,11H,9-10,12H2,(H,27,34)(H,28,35)(H,30,33)
InChIKeyYVDHNJTVVLCYIR-UHFFFAOYSA-N
MW492.44 g/mol
LogP2.20
Rot. Bonds6

About 3-fluoro-7-N-[(4-fluorophenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

3-fluoro-7-N-[(4-fluorophenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 24872120) has the molecular formula C24H18F2N6O4 and a molecular weight of 492.44 g/mol. Its IUPAC name is 3-fluoro-7-N-[(4-fluorophenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name3-fluoro-7-N-[(4-fluorophenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID24872120
Molecular FormulaC24H18F2N6O4
Molecular Weight492.44 g/mol
Exact Mass492.14
IUPAC Name3-fluoro-7-N-[(4-fluorophenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESO=C1COc2ccc(CNC(=O)c3cc(C(=O)NCc4ccc(F)cc4)n4ncc(F)c4n3)cc2N1
InChIInChI=1S/C24H18F2N6O4/c25-15-4-1-13(2-5-15)9-28-24(35)19-8-18(31-22-16(26)11-29-32(19)22)23(34)27-10-14-3-6-20-17(7-14)30-21(33)12-36-20/h1-8,11H,9-10,12H2,(H,27,34)(H,28,35)(H,30,33)
InChIKeyYVDHNJTVVLCYIR-UHFFFAOYSA-N
XLogP2.20
TPSA126.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.44
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-7-N-[(4-fluorophenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 3-fluoro-7-N-[(4-fluorophenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 24872120) is 3-fluoro-7-N-[(4-fluorophenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 3-fluoro-7-N-[(4-fluorophenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 3-fluoro-7-N-[(4-fluorophenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is O=C1COc2ccc(CNC(=O)c3cc(C(=O)NCc4ccc(F)cc4)n4ncc(F)c4n3)cc2N1.
What is the InChIKey of 3-fluoro-7-N-[(4-fluorophenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is YVDHNJTVVLCYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N6O4/c25-15-4-1-13(2-5-15)9-28-24(35)19-8-18(31-22-16(26)11-29-32(19)22)23(34)27-10-14-3-6-20-17(7-14)30-21(33)12-36-20/h1-8,11H,9-10,12H2,(H,27,34)(H,28,35)(H,30,33).
What are the key properties of 3-fluoro-7-N-[(4-fluorophenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
3-fluoro-7-N-[(4-fluorophenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 492.44 g/mol, XLogP of 2.20, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-7-N-[(4-fluorophenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 24872120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).