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

C25H20FN7O5 — CID 59462398

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

7-N-[(4-carbamoylphenyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59462398) has the molecular formula C25H20FN7O5 and a molecular weight of 517.48 g/mol. Its IUPAC name is 7-N-[(4-carbamoylphenyl)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 Name: 7-N-[(4-carbamoylphenyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• PubChem CID: 59462398
• Molecular Formula: C25H20FN7O5
• Molecular Weight: 517.48 g/mol
• Exact Mass: 517.15
• IUPAC Name: 7-N-[(4-carbamoylphenyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• SMILES: NC(=O)c1ccc(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3c(F)cnn23)cc1
• InChI: InChI=1S/C25H20FN7O5/c26-16-11-30-33-19(25(37)29-9-13-1-4-15(5-2-13)22(27)35)8-18(32-23(16)33)24(36)28-10-14-3-6-20-17(7-14)31-21(34)12-38-20/h1-8,11H,9-10,12H2,(H2,27,35)(H,28,36)(H,29,37)(H,31,34)
• InChIKey: KYPCPQCSHVITLZ-UHFFFAOYSA-N
• XLogP: 1.16
• TPSA: 169.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.48
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-N-[(4-carbamoylphenyl)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-[(4-carbamoylphenyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59462398) is 7-N-[(4-carbamoylphenyl)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-[(4-carbamoylphenyl)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-[(4-carbamoylphenyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is NC(=O)c1ccc(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3c(F)cnn23)cc1.

What is the InChIKey of 7-N-[(4-carbamoylphenyl)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 KYPCPQCSHVITLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN7O5/c26-16-11-30-33-19(25(37)29-9-13-1-4-15(5-2-13)22(27)35)8-18(32-23(16)33)24(36)28-10-14-3-6-20-17(7-14)31-21(34)12-38-20/h1-8,11H,9-10,12H2,(H2,27,35)(H,28,36)(H,29,37)(H,31,34).

What are the key properties of 7-N-[(4-carbamoylphenyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

7-N-[(4-carbamoylphenyl)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 517.48 g/mol, XLogP of 1.16, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-N-[(4-carbamoylphenyl)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 59462398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).