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

C25H20F2N6O4 — CID 59460824

IUPAC3-fluoro-7-N-[(4-fluoro-3-methylphenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCc1cc(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3c(F)cnn23)ccc1F
InChIInChI=1S/C25H20F2N6O4/c1-13-6-14(2-4-16(13)26)9-29-25(36)20-8-19(32-23-17(27)11-30-33(20)23)24(35)28-10-15-3-5-21-18(7-15)31-22(34)12-37-21/h2-8,11H,9-10,12H2,1H3,(H,28,35)(H,29,36)(H,31,34)
InChIKeyLBEDILKZEWIETL-UHFFFAOYSA-N
MW506.47 g/mol
LogP2.51
Rot. Bonds6

About 3-fluoro-7-N-[(4-fluoro-3-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-fluoro-3-methylphenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59460824) 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-oxo-4H-1,4-benzoxazin-6-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-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID59460824
Molecular FormulaC25H20F2N6O4
Molecular Weight506.47 g/mol
Exact Mass506.15
IUPAC Name3-fluoro-7-N-[(4-fluoro-3-methylphenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCc1cc(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3c(F)cnn23)ccc1F
InChIInChI=1S/C25H20F2N6O4/c1-13-6-14(2-4-16(13)26)9-29-25(36)20-8-19(32-23-17(27)11-30-33(20)23)24(35)28-10-15-3-5-21-18(7-15)31-22(34)12-37-21/h2-8,11H,9-10,12H2,1H3,(H,28,35)(H,29,36)(H,31,34)
InChIKeyLBEDILKZEWIETL-UHFFFAOYSA-N
XLogP2.51
TPSA126.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.47
LogP ≤ 52.51
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-fluoro-3-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-fluoro-3-methylphenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59460824) is 3-fluoro-7-N-[(4-fluoro-3-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-fluoro-3-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-fluoro-3-methylphenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3c(F)cnn23)ccc1F.
What is the InChIKey of 3-fluoro-7-N-[(4-fluoro-3-methylphenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is LBEDILKZEWIETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N6O4/c1-13-6-14(2-4-16(13)26)9-29-25(36)20-8-19(32-23-17(27)11-30-33(20)23)24(35)28-10-15-3-5-21-18(7-15)31-22(34)12-37-21/h2-8,11H,9-10,12H2,1H3,(H,28,35)(H,29,36)(H,31,34).
What are the key properties of 3-fluoro-7-N-[(4-fluoro-3-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-fluoro-3-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 506.47 g/mol, XLogP of 2.51, 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-fluoro-3-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 59460824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).