7-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C44H34F7N13O8 — CID 91219577

About 7-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

7-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 91219577) has the molecular formula C44H34F7N13O8 and a molecular weight of 1005.82 g/mol. Its IUPAC name is 7-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

• Compound Name: 7-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• PubChem CID: 91219577
• Molecular Formula: C44H34F7N13O8
• Molecular Weight: 1005.82 g/mol
• Exact Mass: 1005.25
• IUPAC Name: 7-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• SMILES: Cn1c(=O)oc2ccc(CNC(=O)c3cc(C(=O)NCC(F)(F)F)n4ncc(F)c4n3)cc21.Cn1c(=O)oc2ccc(CNC(=O)c3cc(C(=O)NCc4ccc(C(C)(F)F)nc4)n4ncc(F)c4n3)cc21
• InChI: InChI=1S/C25H20F3N7O4.C19H14F4N6O4/c1-25(27,28)20-6-4-14(10-29-20)11-31-23(37)18-8-16(33-21-15(26)12-32-35(18)21)22(36)30-9-13-3-5-19-17(7-13)34(2)24(38)39-19;1-28-12-4-9(2-3-14(12)33-18(28)32)6-24-16(30)11-5-13(17(31)25-8-19(21,22)23)29-15(27-11)10(20)7-26-29/h3-8,10,12H,9,11H2,1-2H3,(H,30,36)(H,31,37);2-5,7H,6,8H2,1H3,(H,24,30)(H,25,31)
• InChIKey: FZYOROARNPFJPT-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 259.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1005.82
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 7-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The IUPAC name of 7-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 91219577) is 7-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

What is the SMILES notation for 7-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The canonical SMILES for 7-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is Cn1c(=O)oc2ccc(CNC(=O)c3cc(C(=O)NCC(F)(F)F)n4ncc(F)c4n3)cc21.Cn1c(=O)oc2ccc(CNC(=O)c3cc(C(=O)NCc4ccc(C(C)(F)F)nc4)n4ncc(F)c4n3)cc21.

What is the InChIKey of 7-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The InChIKey is FZYOROARNPFJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N7O4.C19H14F4N6O4/c1-25(27,28)20-6-4-14(10-29-20)11-31-23(37)18-8-16(33-21-15(26)12-32-35(18)21)22(36)30-9-13-3-5-19-17(7-13)34(2)24(38)39-19;1-28-12-4-9(2-3-14(12)33-18(28)32)6-24-16(30)11-5-13(17(31)25-8-19(21,22)23)29-15(27-11)10(20)7-26-29/h3-8,10,12H,9,11H2,1-2H3,(H,30,36)(H,31,37);2-5,7H,6,8H2,1H3,(H,24,30)(H,25,31).

What are the key properties of 7-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

7-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 1005.82 g/mol, XLogP of 4.22, 12 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 7-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 91219577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).