7-N-[(4-acetylcuban-1-yl)methyl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-N-[(4-propanoylcuban-1-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;methyl 4-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cubane-1-carboxylate

C83H65F11N16O12 — CID 158415014

About 7-N-[(4-acetylcuban-1-yl)methyl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-N-[(4-propanoylcuban-1-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;methyl 4-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cubane-1-carboxylate

7-N-[(4-acetylcuban-1-yl)methyl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-N-[(4-propanoylcuban-1-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;methyl 4-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cubane-1-carboxylate (PubChem CID 158415014) has the molecular formula C83H65F11N16O12 and a molecular weight of 1687.51 g/mol. Its IUPAC name is 7-N-[(4-acetylcuban-1-yl)methyl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-N-[(4-propanoylcuban-1-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;methyl 4-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cubane-1-carboxylate.

Molecular Properties

• Compound Name: 7-N-[(4-acetylcuban-1-yl)methyl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-N-[(4-propanoylcuban-1-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;methyl 4-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cubane-1-carboxylate
• PubChem CID: 158415014
• Molecular Formula: C83H65F11N16O12
• Molecular Weight: 1687.51 g/mol
• Exact Mass: 1686.48
• IUPAC Name: 7-N-[(4-acetylcuban-1-yl)methyl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-N-[(4-propanoylcuban-1-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;methyl 4-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cubane-1-carboxylate
• SMILES: CC(=O)C12C3C4C1C1C2C3C41CNC(=O)c1cc(C(=O)NCc2ccc(F)c(C(F)(F)F)c2)nc2c(F)cnn12.CCC(=O)C12C3C4C1C1C2C3C41CNC(=O)c1cc(C(=O)NCc2ccc(F)c(C(F)(F)F)c2)nc2c(F)cnn12.COC(=O)C12C3C4C1C1C2C3C41CNC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2c(F)cnn12
• InChI: InChI=1S/C28H22F5N5O3.C28H23FN6O6.C27H20F5N5O3/c1-2-16(39)27-20-17-21(27)19-22(27)18(20)26(17,19)9-35-25(41)15-6-14(37-23-13(30)8-36-38(15)23)24(40)34-7-10-3-4-12(29)11(5-10)28(31,32)33;1-40-26(39)28-20-17-21(28)19-22(28)18(20)27(17,19)9-31-25(38)14-5-13(34-23-11(29)7-32-35(14)23)24(37)30-6-10-2-3-15-12(4-10)33-16(36)8-41-15;1-9(38)26-19-16-20(26)18-21(26)17(19)25(16,18)8-34-24(40)15-5-14(36-22-13(29)7-35-37(15)22)23(39)33-6-10-2-3-12(28)11(4-10)27(30,31)32/h3-6,8,17-22H,2,7,9H2,1H3,(H,34,40)(H,35,41);2-5,7,17-22H,6,8-9H2,1H3,(H,30,37)(H,31,38)(H,33,36);2-5,7,16-21H,6,8H2,1H3,(H,33,39)(H,34,40)
• InChIKey: GZTYJFODYQZRFK-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 363.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 22
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1687.51
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 7-N-[(4-acetylcuban-1-yl)methyl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-N-[(4-propanoylcuban-1-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;methyl 4-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cubane-1-carboxylate?

The IUPAC name of 7-N-[(4-acetylcuban-1-yl)methyl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-N-[(4-propanoylcuban-1-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;methyl 4-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cubane-1-carboxylate (CID 158415014) is 7-N-[(4-acetylcuban-1-yl)methyl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-N-[(4-propanoylcuban-1-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;methyl 4-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cubane-1-carboxylate.

What is the SMILES notation for 7-N-[(4-acetylcuban-1-yl)methyl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-N-[(4-propanoylcuban-1-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;methyl 4-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cubane-1-carboxylate?

The canonical SMILES for 7-N-[(4-acetylcuban-1-yl)methyl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-N-[(4-propanoylcuban-1-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;methyl 4-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cubane-1-carboxylate is CC(=O)C12C3C4C1C1C2C3C41CNC(=O)c1cc(C(=O)NCc2ccc(F)c(C(F)(F)F)c2)nc2c(F)cnn12.CCC(=O)C12C3C4C1C1C2C3C41CNC(=O)c1cc(C(=O)NCc2ccc(F)c(C(F)(F)F)c2)nc2c(F)cnn12.COC(=O)C12C3C4C1C1C2C3C41CNC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2c(F)cnn12.

What is the InChIKey of 7-N-[(4-acetylcuban-1-yl)methyl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-N-[(4-propanoylcuban-1-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;methyl 4-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cubane-1-carboxylate?

The InChIKey is GZTYJFODYQZRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F5N5O3.C28H23FN6O6.C27H20F5N5O3/c1-2-16(39)27-20-17-21(27)19-22(27)18(20)26(17,19)9-35-25(41)15-6-14(37-23-13(30)8-36-38(15)23)24(40)34-7-10-3-4-12(29)11(5-10)28(31,32)33;1-40-26(39)28-20-17-21(28)19-22(28)18(20)27(17,19)9-31-25(38)14-5-13(34-23-11(29)7-32-35(14)23)24(37)30-6-10-2-3-15-12(4-10)33-16(36)8-41-15;1-9(38)26-19-16-20(26)18-21(26)17(19)25(16,18)8-34-24(40)15-5-14(36-22-13(29)7-35-37(15)22)23(39)33-6-10-2-3-12(28)11(4-10)27(30,31)32/h3-6,8,17-22H,2,7,9H2,1H3,(H,34,40)(H,35,41);2-5,7,17-22H,6,8-9H2,1H3,(H,30,37)(H,31,38)(H,33,36);2-5,7,16-21H,6,8H2,1H3,(H,33,39)(H,34,40).

What are the key properties of 7-N-[(4-acetylcuban-1-yl)methyl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-N-[(4-propanoylcuban-1-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;methyl 4-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cubane-1-carboxylate?

7-N-[(4-acetylcuban-1-yl)methyl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-N-[(4-propanoylcuban-1-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;methyl 4-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cubane-1-carboxylate has a molecular weight of 1687.51 g/mol, XLogP of 7.19, 22 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 7-N-[(4-acetylcuban-1-yl)methyl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-N-[(4-propanoylcuban-1-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;methyl 4-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cubane-1-carboxylate is sourced from PubChem (CID 158415014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).