2-(2,2-difluoro-1,3-benzodioxol-4-yl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-ethylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(4-propan-2-ylpyrimidin-5-yl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

C95H75F8N23O7 — CID 167632185

About 2-(2,2-difluoro-1,3-benzodioxol-4-yl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-ethylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(4-propan-2-ylpyrimidin-5-yl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

2-(2,2-difluoro-1,3-benzodioxol-4-yl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-ethylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(4-propan-2-ylpyrimidin-5-yl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 167632185) has the molecular formula C95H75F8N23O7 and a molecular weight of 1802.78 g/mol. Its IUPAC name is 2-(2,2-difluoro-1,3-benzodioxol-4-yl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-ethylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(4-propan-2-ylpyrimidin-5-yl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: 2-(2,2-difluoro-1,3-benzodioxol-4-yl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-ethylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(4-propan-2-ylpyrimidin-5-yl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 167632185
• Molecular Formula: C95H75F8N23O7
• Molecular Weight: 1802.78 g/mol
• Exact Mass: 1801.61
• IUPAC Name: 2-(2,2-difluoro-1,3-benzodioxol-4-yl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-ethylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(4-propan-2-ylpyrimidin-5-yl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: CC(C)c1ncncc1-c1ncc2c(n1)N(Cc1ccc(-n3cccn3)cc1)C(=O)C2.CCc1ccccc1-c1ncc2c(n1)N(Cc1ccc(-n3cccn3)cc1)C(=O)C2.Cn1cc(C(F)(F)F)nc1-c1ccc(CN2C(=O)Cc3cnc(-c4cccnc4OCC(F)(F)F)nc32)cc1.O=C1Cc2cnc(-c3cccc4c3OC(F)(F)O4)nc2N1Cc1ccc(-n2cccn2)cc1
• InChI: InChI=1S/C25H18F6N6O2.C24H21N5O.C23H15F2N5O3.C23H21N7O/c1-36-12-18(25(29,30)31)34-21(36)15-6-4-14(5-7-15)11-37-19(38)9-16-10-33-20(35-22(16)37)17-3-2-8-32-23(17)39-13-24(26,27)28;1-2-18-6-3-4-7-21(18)23-25-15-19-14-22(30)28(24(19)27-23)16-17-8-10-20(11-9-17)29-13-5-12-26-29;24-23(25)32-18-4-1-3-17(20(18)33-23)21-26-12-15-11-19(31)29(22(15)28-21)13-14-5-7-16(8-6-14)30-10-2-9-27-30;1-15(2)21-19(12-24-14-26-21)22-25-11-17-10-20(31)29(23(17)28-22)13-16-4-6-18(7-5-16)30-9-3-8-27-30/h2-8,10,12H,9,11,13H2,1H3;3-13,15H,2,14,16H2,1H3;1-10,12H,11,13H2;3-9,11-12,14-15H,10,13H2,1-2H3
• InChIKey: NYTQSBHQVZBONZ-UHFFFAOYSA-N
• XLogP: 16.04
• TPSA: 322.00 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 20
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1802.78
LogP ≤ 5	16.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoro-1,3-benzodioxol-4-yl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-ethylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(4-propan-2-ylpyrimidin-5-yl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?

The IUPAC name of 2-(2,2-difluoro-1,3-benzodioxol-4-yl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-ethylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(4-propan-2-ylpyrimidin-5-yl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 167632185) is 2-(2,2-difluoro-1,3-benzodioxol-4-yl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-ethylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(4-propan-2-ylpyrimidin-5-yl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

What is the SMILES notation for 2-(2,2-difluoro-1,3-benzodioxol-4-yl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-ethylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(4-propan-2-ylpyrimidin-5-yl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?

The canonical SMILES for 2-(2,2-difluoro-1,3-benzodioxol-4-yl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-ethylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(4-propan-2-ylpyrimidin-5-yl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is CC(C)c1ncncc1-c1ncc2c(n1)N(Cc1ccc(-n3cccn3)cc1)C(=O)C2.CCc1ccccc1-c1ncc2c(n1)N(Cc1ccc(-n3cccn3)cc1)C(=O)C2.Cn1cc(C(F)(F)F)nc1-c1ccc(CN2C(=O)Cc3cnc(-c4cccnc4OCC(F)(F)F)nc32)cc1.O=C1Cc2cnc(-c3cccc4c3OC(F)(F)O4)nc2N1Cc1ccc(-n2cccn2)cc1.

What is the InChIKey of 2-(2,2-difluoro-1,3-benzodioxol-4-yl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-ethylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(4-propan-2-ylpyrimidin-5-yl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?

The InChIKey is NYTQSBHQVZBONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F6N6O2.C24H21N5O.C23H15F2N5O3.C23H21N7O/c1-36-12-18(25(29,30)31)34-21(36)15-6-4-14(5-7-15)11-37-19(38)9-16-10-33-20(35-22(16)37)17-3-2-8-32-23(17)39-13-24(26,27)28;1-2-18-6-3-4-7-21(18)23-25-15-19-14-22(30)28(24(19)27-23)16-17-8-10-20(11-9-17)29-13-5-12-26-29;24-23(25)32-18-4-1-3-17(20(18)33-23)21-26-12-15-11-19(31)29(22(15)28-21)13-14-5-7-16(8-6-14)30-10-2-9-27-30;1-15(2)21-19(12-24-14-26-21)22-25-11-17-10-20(31)29(23(17)28-22)13-16-4-6-18(7-5-16)30-9-3-8-27-30/h2-8,10,12H,9,11,13H2,1H3;3-13,15H,2,14,16H2,1H3;1-10,12H,11,13H2;3-9,11-12,14-15H,10,13H2,1-2H3.

What are the key properties of 2-(2,2-difluoro-1,3-benzodioxol-4-yl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-ethylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(4-propan-2-ylpyrimidin-5-yl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?

2-(2,2-difluoro-1,3-benzodioxol-4-yl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-ethylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(4-propan-2-ylpyrimidin-5-yl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 1802.78 g/mol, XLogP of 16.04, 20 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,2-difluoro-1,3-benzodioxol-4-yl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-ethylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(4-propan-2-ylpyrimidin-5-yl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 167632185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).