7-N-[(5-acetylthiophen-2-yl)methyl]-5-N-[[3-(difluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(5-acetylthiophen-2-yl)methyl]-5-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C46H36F6N10O8S2 — CID 91378821

About 7-N-[(5-acetylthiophen-2-yl)methyl]-5-N-[[3-(difluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(5-acetylthiophen-2-yl)methyl]-5-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

7-N-[(5-acetylthiophen-2-yl)methyl]-5-N-[[3-(difluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(5-acetylthiophen-2-yl)methyl]-5-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 91378821) has the molecular formula C46H36F6N10O8S2 and a molecular weight of 1034.98 g/mol. Its IUPAC name is 7-N-[(5-acetylthiophen-2-yl)methyl]-5-N-[[3-(difluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(5-acetylthiophen-2-yl)methyl]-5-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

• Compound Name: 7-N-[(5-acetylthiophen-2-yl)methyl]-5-N-[[3-(difluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(5-acetylthiophen-2-yl)methyl]-5-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• PubChem CID: 91378821
• Molecular Formula: C46H36F6N10O8S2
• Molecular Weight: 1034.98 g/mol
• Exact Mass: 1034.21
• IUPAC Name: 7-N-[(5-acetylthiophen-2-yl)methyl]-5-N-[[3-(difluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(5-acetylthiophen-2-yl)methyl]-5-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• SMILES: CC(=O)c1ccc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(OC(F)(F)F)c3)nc3ccnn23)s1.CC(=O)c1ccc(CNC(=O)c2cc(C(=O)NCc3cccc(OC(F)F)c3)nc3ccnn23)s1
• InChI: InChI=1S/C23H17F4N5O4S.C23H19F2N5O4S/c1-12(33)19-5-3-14(37-19)11-29-22(35)17-9-16(31-20-6-7-30-32(17)20)21(34)28-10-13-2-4-15(24)18(8-13)36-23(25,26)27;1-13(31)19-6-5-16(35-19)12-27-22(33)18-10-17(29-20-7-8-28-30(18)20)21(32)26-11-14-3-2-4-15(9-14)34-23(24)25/h2-9H,10-11H2,1H3,(H,28,34)(H,29,35);2-10,23H,11-12H2,1H3,(H,26,32)(H,27,33)
• InChIKey: ZFBFXASCLYGWSB-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 229.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1034.98
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 7-N-[(5-acetylthiophen-2-yl)methyl]-5-N-[[3-(difluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(5-acetylthiophen-2-yl)methyl]-5-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The IUPAC name of 7-N-[(5-acetylthiophen-2-yl)methyl]-5-N-[[3-(difluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(5-acetylthiophen-2-yl)methyl]-5-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 91378821) is 7-N-[(5-acetylthiophen-2-yl)methyl]-5-N-[[3-(difluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(5-acetylthiophen-2-yl)methyl]-5-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

What is the SMILES notation for 7-N-[(5-acetylthiophen-2-yl)methyl]-5-N-[[3-(difluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(5-acetylthiophen-2-yl)methyl]-5-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The canonical SMILES for 7-N-[(5-acetylthiophen-2-yl)methyl]-5-N-[[3-(difluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(5-acetylthiophen-2-yl)methyl]-5-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CC(=O)c1ccc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(OC(F)(F)F)c3)nc3ccnn23)s1.CC(=O)c1ccc(CNC(=O)c2cc(C(=O)NCc3cccc(OC(F)F)c3)nc3ccnn23)s1.

What is the InChIKey of 7-N-[(5-acetylthiophen-2-yl)methyl]-5-N-[[3-(difluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(5-acetylthiophen-2-yl)methyl]-5-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The InChIKey is ZFBFXASCLYGWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F4N5O4S.C23H19F2N5O4S/c1-12(33)19-5-3-14(37-19)11-29-22(35)17-9-16(31-20-6-7-30-32(17)20)21(34)28-10-13-2-4-15(24)18(8-13)36-23(25,26)27;1-13(31)19-6-5-16(35-19)12-27-22(33)18-10-17(29-20-7-8-28-30(18)20)21(32)26-11-14-3-2-4-15(9-14)34-23(24)25/h2-9H,10-11H2,1H3,(H,28,34)(H,29,35);2-10,23H,11-12H2,1H3,(H,26,32)(H,27,33).

What are the key properties of 7-N-[(5-acetylthiophen-2-yl)methyl]-5-N-[[3-(difluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(5-acetylthiophen-2-yl)methyl]-5-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

7-N-[(5-acetylthiophen-2-yl)methyl]-5-N-[[3-(difluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(5-acetylthiophen-2-yl)methyl]-5-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 1034.98 g/mol, XLogP of 7.35, 17 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 7-N-[(5-acetylthiophen-2-yl)methyl]-5-N-[[3-(difluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(5-acetylthiophen-2-yl)methyl]-5-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 91378821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).