7-N-[(2-carbamoyl-4-methylphenyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C26H22FN7O5 — CID 59461287

IUPAC7-N-[(2-carbamoyl-4-methylphenyl)methyl]-3-fluoro-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)c(C(N)=O)c1
InChIInChI=1S/C26H22FN7O5/c1-13-2-4-15(16(6-13)23(28)36)10-30-26(38)20-8-19(33-24-17(27)11-31-34(20)24)25(37)29-9-14-3-5-21-18(7-14)32-22(35)12-39-21/h2-8,11H,9-10,12H2,1H3,(H2,28,36)(H,29,37)(H,30,38)(H,32,35)
InChIKeyIJNUYEQDQGKYLU-UHFFFAOYSA-N
MW531.50 g/mol
LogP1.47
Rot. Bonds7

About 7-N-[(2-carbamoyl-4-methylphenyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

7-N-[(2-carbamoyl-4-methylphenyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59461287) has the molecular formula C26H22FN7O5 and a molecular weight of 531.50 g/mol. Its IUPAC name is 7-N-[(2-carbamoyl-4-methylphenyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name7-N-[(2-carbamoyl-4-methylphenyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID59461287
Molecular FormulaC26H22FN7O5
Molecular Weight531.50 g/mol
Exact Mass531.17
IUPAC Name7-N-[(2-carbamoyl-4-methylphenyl)methyl]-3-fluoro-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)c(C(N)=O)c1
InChIInChI=1S/C26H22FN7O5/c1-13-2-4-15(16(6-13)23(28)36)10-30-26(38)20-8-19(33-24-17(27)11-31-34(20)24)25(37)29-9-14-3-5-21-18(7-14)32-22(35)12-39-21/h2-8,11H,9-10,12H2,1H3,(H2,28,36)(H,29,37)(H,30,38)(H,32,35)
InChIKeyIJNUYEQDQGKYLU-UHFFFAOYSA-N
XLogP1.47
TPSA169.81 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.50
LogP ≤ 51.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 7-N-[(2-carbamoyl-4-methylphenyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-N-[(2-carbamoyl-4-methylphenyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 7-N-[(2-carbamoyl-4-methylphenyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59461287) is 7-N-[(2-carbamoyl-4-methylphenyl)methyl]-3-fluoro-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 7-N-[(2-carbamoyl-4-methylphenyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 7-N-[(2-carbamoyl-4-methylphenyl)methyl]-3-fluoro-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)c(C(N)=O)c1.
What is the InChIKey of 7-N-[(2-carbamoyl-4-methylphenyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is IJNUYEQDQGKYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN7O5/c1-13-2-4-15(16(6-13)23(28)36)10-30-26(38)20-8-19(33-24-17(27)11-31-34(20)24)25(37)29-9-14-3-5-21-18(7-14)32-22(35)12-39-21/h2-8,11H,9-10,12H2,1H3,(H2,28,36)(H,29,37)(H,30,38)(H,32,35).
What are the key properties of 7-N-[(2-carbamoyl-4-methylphenyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
7-N-[(2-carbamoyl-4-methylphenyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 531.50 g/mol, XLogP of 1.47, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[(2-carbamoyl-4-methylphenyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59461287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).