3-[[6-[3-(1,1-difluoroethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]methyl]-1-methylpyrrolidin-2-one;1-[4-[2-(3,5-dimethylpyrazol-1-yl)-6-[(3-ethynylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-(3,5-dimethylpyrazol-1-yl)-N-[1-(1,3-thiazol-2-yl)ethyl]-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;1-[6-(3,5-dimethylpyrazol-1-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]ethanone

C89H89F8N21O4S — CID 160705849

About 3-[[6-[3-(1,1-difluoroethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]methyl]-1-methylpyrrolidin-2-one;1-[4-[2-(3,5-dimethylpyrazol-1-yl)-6-[(3-ethynylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-(3,5-dimethylpyrazol-1-yl)-N-[1-(1,3-thiazol-2-yl)ethyl]-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;1-[6-(3,5-dimethylpyrazol-1-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]ethanone

3-[[6-[3-(1,1-difluoroethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]methyl]-1-methylpyrrolidin-2-one;1-[4-[2-(3,5-dimethylpyrazol-1-yl)-6-[(3-ethynylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-(3,5-dimethylpyrazol-1-yl)-N-[1-(1,3-thiazol-2-yl)ethyl]-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;1-[6-(3,5-dimethylpyrazol-1-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]ethanone (PubChem CID 160705849) has the molecular formula C89H89F8N21O4S and a molecular weight of 1700.88 g/mol. Its IUPAC name is 3-[[6-[3-(1,1-difluoroethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]methyl]-1-methylpyrrolidin-2-one;1-[4-[2-(3,5-dimethylpyrazol-1-yl)-6-[(3-ethynylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-(3,5-dimethylpyrazol-1-yl)-N-[1-(1,3-thiazol-2-yl)ethyl]-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;1-[6-(3,5-dimethylpyrazol-1-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]ethanone.

Molecular Properties

• Compound Name: 3-[[6-[3-(1,1-difluoroethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]methyl]-1-methylpyrrolidin-2-one;1-[4-[2-(3,5-dimethylpyrazol-1-yl)-6-[(3-ethynylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-(3,5-dimethylpyrazol-1-yl)-N-[1-(1,3-thiazol-2-yl)ethyl]-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;1-[6-(3,5-dimethylpyrazol-1-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]ethanone
• PubChem CID: 160705849
• Molecular Formula: C89H89F8N21O4S
• Molecular Weight: 1700.88 g/mol
• Exact Mass: 1699.70
• IUPAC Name: 3-[[6-[3-(1,1-difluoroethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]methyl]-1-methylpyrrolidin-2-one;1-[4-[2-(3,5-dimethylpyrazol-1-yl)-6-[(3-ethynylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-(3,5-dimethylpyrazol-1-yl)-N-[1-(1,3-thiazol-2-yl)ethyl]-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;1-[6-(3,5-dimethylpyrazol-1-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]ethanone
• SMILES: C#Cc1cccc(Cc2cc(N3CCN(C(C)=O)CC3)nc(-n3nc(C)cc3C)n2)c1.CC(=O)c1cc(-n2nc(C)cc2C)nc(Cc2cccc(C(F)(F)F)c2)n1.Cc1cc(C)n(-c2nc(CC3CCN(C)C3=O)cc(C(=O)c3cccc(C(C)(F)F)c3)n2)n1.Cc1cc(C)n(-c2nc(Cc3cccc(C(F)(F)F)c3)cc(NC(C)c3nccs3)n2)n1
• InChI: InChI=1S/C24H25F2N5O2.C24H26N6O.C22H21F3N6S.C19H17F3N4O/c1-14-10-15(2)31(29-14)23-27-19(12-17-8-9-30(4)22(17)33)13-20(28-23)21(32)16-6-5-7-18(11-16)24(3,25)26;1-5-20-7-6-8-21(14-20)15-22-16-23(29-11-9-28(10-12-29)19(4)31)26-24(25-22)30-18(3)13-17(2)27-30;1-13-9-14(2)31(30-13)21-28-18(11-16-5-4-6-17(10-16)22(23,24)25)12-19(29-21)27-15(3)20-26-7-8-32-20;1-11-7-12(2)26(25-11)18-10-16(13(3)27)23-17(24-18)9-14-5-4-6-15(8-14)19(20,21)22/h5-7,10-11,13,17H,8-9,12H2,1-4H3;1,6-8,13-14,16H,9-12,15H2,2-4H3;4-10,12,15H,11H2,1-3H3,(H,27,28,29);4-8,10H,9H2,1-3H3
• InChIKey: RRFIPTHNNSBNOZ-UHFFFAOYSA-N
• XLogP: 15.77
• TPSA: 277.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 24
• Rotatable Bonds: 20
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1700.88
LogP ≤ 5	15.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[3-(1,1-difluoroethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]methyl]-1-methylpyrrolidin-2-one;1-[4-[2-(3,5-dimethylpyrazol-1-yl)-6-[(3-ethynylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-(3,5-dimethylpyrazol-1-yl)-N-[1-(1,3-thiazol-2-yl)ethyl]-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;1-[6-(3,5-dimethylpyrazol-1-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]ethanone?

The IUPAC name of 3-[[6-[3-(1,1-difluoroethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]methyl]-1-methylpyrrolidin-2-one;1-[4-[2-(3,5-dimethylpyrazol-1-yl)-6-[(3-ethynylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-(3,5-dimethylpyrazol-1-yl)-N-[1-(1,3-thiazol-2-yl)ethyl]-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;1-[6-(3,5-dimethylpyrazol-1-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]ethanone (CID 160705849) is 3-[[6-[3-(1,1-difluoroethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]methyl]-1-methylpyrrolidin-2-one;1-[4-[2-(3,5-dimethylpyrazol-1-yl)-6-[(3-ethynylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-(3,5-dimethylpyrazol-1-yl)-N-[1-(1,3-thiazol-2-yl)ethyl]-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;1-[6-(3,5-dimethylpyrazol-1-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]ethanone.

What is the SMILES notation for 3-[[6-[3-(1,1-difluoroethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]methyl]-1-methylpyrrolidin-2-one;1-[4-[2-(3,5-dimethylpyrazol-1-yl)-6-[(3-ethynylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-(3,5-dimethylpyrazol-1-yl)-N-[1-(1,3-thiazol-2-yl)ethyl]-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;1-[6-(3,5-dimethylpyrazol-1-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]ethanone?

The canonical SMILES for 3-[[6-[3-(1,1-difluoroethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]methyl]-1-methylpyrrolidin-2-one;1-[4-[2-(3,5-dimethylpyrazol-1-yl)-6-[(3-ethynylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-(3,5-dimethylpyrazol-1-yl)-N-[1-(1,3-thiazol-2-yl)ethyl]-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;1-[6-(3,5-dimethylpyrazol-1-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]ethanone is C#Cc1cccc(Cc2cc(N3CCN(C(C)=O)CC3)nc(-n3nc(C)cc3C)n2)c1.CC(=O)c1cc(-n2nc(C)cc2C)nc(Cc2cccc(C(F)(F)F)c2)n1.Cc1cc(C)n(-c2nc(CC3CCN(C)C3=O)cc(C(=O)c3cccc(C(C)(F)F)c3)n2)n1.Cc1cc(C)n(-c2nc(Cc3cccc(C(F)(F)F)c3)cc(NC(C)c3nccs3)n2)n1.

What is the InChIKey of 3-[[6-[3-(1,1-difluoroethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]methyl]-1-methylpyrrolidin-2-one;1-[4-[2-(3,5-dimethylpyrazol-1-yl)-6-[(3-ethynylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-(3,5-dimethylpyrazol-1-yl)-N-[1-(1,3-thiazol-2-yl)ethyl]-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;1-[6-(3,5-dimethylpyrazol-1-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]ethanone?

The InChIKey is RRFIPTHNNSBNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N5O2.C24H26N6O.C22H21F3N6S.C19H17F3N4O/c1-14-10-15(2)31(29-14)23-27-19(12-17-8-9-30(4)22(17)33)13-20(28-23)21(32)16-6-5-7-18(11-16)24(3,25)26;1-5-20-7-6-8-21(14-20)15-22-16-23(29-11-9-28(10-12-29)19(4)31)26-24(25-22)30-18(3)13-17(2)27-30;1-13-9-14(2)31(30-13)21-28-18(11-16-5-4-6-17(10-16)22(23,24)25)12-19(29-21)27-15(3)20-26-7-8-32-20;1-11-7-12(2)26(25-11)18-10-16(13(3)27)23-17(24-18)9-14-5-4-6-15(8-14)19(20,21)22/h5-7,10-11,13,17H,8-9,12H2,1-4H3;1,6-8,13-14,16H,9-12,15H2,2-4H3;4-10,12,15H,11H2,1-3H3,(H,27,28,29);4-8,10H,9H2,1-3H3.

What are the key properties of 3-[[6-[3-(1,1-difluoroethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]methyl]-1-methylpyrrolidin-2-one;1-[4-[2-(3,5-dimethylpyrazol-1-yl)-6-[(3-ethynylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-(3,5-dimethylpyrazol-1-yl)-N-[1-(1,3-thiazol-2-yl)ethyl]-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;1-[6-(3,5-dimethylpyrazol-1-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]ethanone?

3-[[6-[3-(1,1-difluoroethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]methyl]-1-methylpyrrolidin-2-one;1-[4-[2-(3,5-dimethylpyrazol-1-yl)-6-[(3-ethynylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-(3,5-dimethylpyrazol-1-yl)-N-[1-(1,3-thiazol-2-yl)ethyl]-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;1-[6-(3,5-dimethylpyrazol-1-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]ethanone has a molecular weight of 1700.88 g/mol, XLogP of 15.77, 20 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-[3-(1,1-difluoroethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]methyl]-1-methylpyrrolidin-2-one;1-[4-[2-(3,5-dimethylpyrazol-1-yl)-6-[(3-ethynylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-(3,5-dimethylpyrazol-1-yl)-N-[1-(1,3-thiazol-2-yl)ethyl]-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;1-[6-(3,5-dimethylpyrazol-1-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]ethanone is sourced from PubChem (CID 160705849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).