7-N-[[4-(1,1-difluoroethoxy)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-methylcuban-1-yl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C53H46F2N12O9 — CID 91481475

About 7-N-[[4-(1,1-difluoroethoxy)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-methylcuban-1-yl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

7-N-[[4-(1,1-difluoroethoxy)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-methylcuban-1-yl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 91481475) has the molecular formula C53H46F2N12O9 and a molecular weight of 1033.02 g/mol. Its IUPAC name is 7-N-[[4-(1,1-difluoroethoxy)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-methylcuban-1-yl)methyl]-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-(1,1-difluoroethoxy)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-methylcuban-1-yl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• PubChem CID: 91481475
• Molecular Formula: C53H46F2N12O9
• Molecular Weight: 1033.02 g/mol
• Exact Mass: 1032.35
• IUPAC Name: 7-N-[[4-(1,1-difluoroethoxy)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-methylcuban-1-yl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• SMILES: CC(F)(F)Oc1ccc(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3ccnn23)cc1.CC12C3C4C1C1C2C3C41CNC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2ccnn12
• InChI: InChI=1S/C27H24N6O4.C26H22F2N6O5/c1-26-18-21-19(26)23-20(26)22(18)27(21,23)10-29-25(36)14-7-13(31-16-4-5-30-33(14)16)24(35)28-8-11-2-3-15-12(6-11)32-17(34)9-37-15;1-26(27,28)39-17-5-2-15(3-6-17)12-30-25(37)20-11-19(32-22-8-9-31-34(20)22)24(36)29-13-16-4-7-21-18(10-16)33-23(35)14-38-21/h2-7,18-23H,8-10H2,1H3,(H,28,35)(H,29,36)(H,32,34);2-11H,12-14H2,1H3,(H,29,36)(H,30,37)(H,33,35)
• InChIKey: DCKUGPJMBHUZHH-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 262.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1033.02
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 7-N-[[4-(1,1-difluoroethoxy)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-methylcuban-1-yl)methyl]-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-(1,1-difluoroethoxy)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-methylcuban-1-yl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 91481475) is 7-N-[[4-(1,1-difluoroethoxy)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-methylcuban-1-yl)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 7-N-[[4-(1,1-difluoroethoxy)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-methylcuban-1-yl)methyl]-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-(1,1-difluoroethoxy)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-methylcuban-1-yl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CC(F)(F)Oc1ccc(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3ccnn23)cc1.CC12C3C4C1C1C2C3C41CNC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2ccnn12.

What is the InChIKey of 7-N-[[4-(1,1-difluoroethoxy)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-methylcuban-1-yl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The InChIKey is DCKUGPJMBHUZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O4.C26H22F2N6O5/c1-26-18-21-19(26)23-20(26)22(18)27(21,23)10-29-25(36)14-7-13(31-16-4-5-30-33(14)16)24(35)28-8-11-2-3-15-12(6-11)32-17(34)9-37-15;1-26(27,28)39-17-5-2-15(3-6-17)12-30-25(37)20-11-19(32-22-8-9-31-34(20)22)24(36)29-13-16-4-7-21-18(10-16)33-23(35)14-38-21/h2-7,18-23H,8-10H2,1H3,(H,28,35)(H,29,36)(H,32,34);2-11H,12-14H2,1H3,(H,29,36)(H,30,37)(H,33,35).

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

7-N-[[4-(1,1-difluoroethoxy)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-methylcuban-1-yl)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 1033.02 g/mol, XLogP of 4.39, 14 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 7-N-[[4-(1,1-difluoroethoxy)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-methylcuban-1-yl)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 91481475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).