2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-methylpropanoic acid;3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-(2,5,5-trimethyl-3-oxohexan-2-yl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C47H48F2N12O11 — CID 161195829

About 2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-methylpropanoic acid;3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-(2,5,5-trimethyl-3-oxohexan-2-yl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-methylpropanoic acid;3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-(2,5,5-trimethyl-3-oxohexan-2-yl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 161195829) has the molecular formula C47H48F2N12O11 and a molecular weight of 994.97 g/mol. Its IUPAC name is 2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-methylpropanoic acid;3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-(2,5,5-trimethyl-3-oxohexan-2-yl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

• Compound Name: 2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-methylpropanoic acid;3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-(2,5,5-trimethyl-3-oxohexan-2-yl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• PubChem CID: 161195829
• Molecular Formula: C47H48F2N12O11
• Molecular Weight: 994.97 g/mol
• Exact Mass: 994.35
• IUPAC Name: 2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-methylpropanoic acid;3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-(2,5,5-trimethyl-3-oxohexan-2-yl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• SMILES: CC(C)(C)CC(=O)C(C)(C)NC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2c(F)cnn12.CC(C)(NC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2c(F)cnn12)C(=O)O
• InChI: InChI=1S/C26H29FN6O5.C21H19FN6O6/c1-25(2,3)10-20(34)26(4,5)32-24(37)18-9-17(31-22-15(27)12-29-33(18)22)23(36)28-11-14-6-7-19-16(8-14)30-21(35)13-38-19;1-21(2,20(32)33)27-19(31)14-6-13(26-17-11(22)8-24-28(14)17)18(30)23-7-10-3-4-15-12(5-10)25-16(29)9-34-15/h6-9,12H,10-11,13H2,1-5H3,(H,28,36)(H,30,35)(H,32,37);3-6,8H,7,9H2,1-2H3,(H,23,30)(H,25,29)(H,27,31)(H,32,33)
• InChIKey: UUIFNVKKVQBHSB-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 307.81 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	994.97
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-methylpropanoic acid;3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-(2,5,5-trimethyl-3-oxohexan-2-yl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The IUPAC name of 2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-methylpropanoic acid;3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-(2,5,5-trimethyl-3-oxohexan-2-yl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 161195829) is 2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-methylpropanoic acid;3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-(2,5,5-trimethyl-3-oxohexan-2-yl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

What is the SMILES notation for 2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-methylpropanoic acid;3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-(2,5,5-trimethyl-3-oxohexan-2-yl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The canonical SMILES for 2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-methylpropanoic acid;3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-(2,5,5-trimethyl-3-oxohexan-2-yl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CC(C)(C)CC(=O)C(C)(C)NC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2c(F)cnn12.CC(C)(NC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2c(F)cnn12)C(=O)O.

What is the InChIKey of 2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-methylpropanoic acid;3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-(2,5,5-trimethyl-3-oxohexan-2-yl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The InChIKey is UUIFNVKKVQBHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O5.C21H19FN6O6/c1-25(2,3)10-20(34)26(4,5)32-24(37)18-9-17(31-22-15(27)12-29-33(18)22)23(36)28-11-14-6-7-19-16(8-14)30-21(35)13-38-19;1-21(2,20(32)33)27-19(31)14-6-13(26-17-11(22)8-24-28(14)17)18(30)23-7-10-3-4-15-12(5-10)25-16(29)9-34-15/h6-9,12H,10-11,13H2,1-5H3,(H,28,36)(H,30,35)(H,32,37);3-6,8H,7,9H2,1-2H3,(H,23,30)(H,25,29)(H,27,31)(H,32,33).

What are the key properties of 2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-methylpropanoic acid;3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-(2,5,5-trimethyl-3-oxohexan-2-yl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-methylpropanoic acid;3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-(2,5,5-trimethyl-3-oxohexan-2-yl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 994.97 g/mol, XLogP of 3.37, 13 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-methylpropanoic acid;3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-(2,5,5-trimethyl-3-oxohexan-2-yl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 161195829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).