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

C25H21FN6O4 — CID 59460641

IUPAC3-fluoro-7-N-[(4-methylphenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCc1ccc(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3c(F)cnn23)cc1
InChIInChI=1S/C25H21FN6O4/c1-14-2-4-15(5-3-14)10-28-25(35)20-9-19(31-23-17(26)12-29-32(20)23)24(34)27-11-16-6-7-21-18(8-16)30-22(33)13-36-21/h2-9,12H,10-11,13H2,1H3,(H,27,34)(H,28,35)(H,30,33)
InChIKeyOZTPKVWZUDIGAU-UHFFFAOYSA-N
MW488.48 g/mol
LogP2.37
Rot. Bonds6

About 3-fluoro-7-N-[(4-methylphenyl)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-methylphenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59460641) has the molecular formula C25H21FN6O4 and a molecular weight of 488.48 g/mol. Its IUPAC name is 3-fluoro-7-N-[(4-methylphenyl)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-methylphenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID59460641
Molecular FormulaC25H21FN6O4
Molecular Weight488.48 g/mol
Exact Mass488.16
IUPAC Name3-fluoro-7-N-[(4-methylphenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCc1ccc(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3c(F)cnn23)cc1
InChIInChI=1S/C25H21FN6O4/c1-14-2-4-15(5-3-14)10-28-25(35)20-9-19(31-23-17(26)12-29-32(20)23)24(34)27-11-16-6-7-21-18(8-16)30-22(33)13-36-21/h2-9,12H,10-11,13H2,1H3,(H,27,34)(H,28,35)(H,30,33)
InChIKeyOZTPKVWZUDIGAU-UHFFFAOYSA-N
XLogP2.37
TPSA126.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.48
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-7-N-[(4-methylphenyl)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-methylphenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59460641) is 3-fluoro-7-N-[(4-methylphenyl)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-methylphenyl)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-methylphenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is Cc1ccc(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3c(F)cnn23)cc1.
What is the InChIKey of 3-fluoro-7-N-[(4-methylphenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is OZTPKVWZUDIGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6O4/c1-14-2-4-15(5-3-14)10-28-25(35)20-9-19(31-23-17(26)12-29-32(20)23)24(34)27-11-16-6-7-21-18(8-16)30-22(33)13-36-21/h2-9,12H,10-11,13H2,1H3,(H,27,34)(H,28,35)(H,30,33).
What are the key properties of 3-fluoro-7-N-[(4-methylphenyl)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-methylphenyl)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 488.48 g/mol, XLogP of 2.37, 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-methylphenyl)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 59460641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).