(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-[4-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-piperidin-1-ylsulfonylphenyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)but-3-en-2-one;(E)-3-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-isoquinolin-4-ylprop-2-enamide

C104H80F25N13O10S3 — CID 159983519

About (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-[4-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-piperidin-1-ylsulfonylphenyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)but-3-en-2-one;(E)-3-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-isoquinolin-4-ylprop-2-enamide

(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-[4-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-piperidin-1-ylsulfonylphenyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)but-3-en-2-one;(E)-3-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-isoquinolin-4-ylprop-2-enamide (PubChem CID 159983519) has the molecular formula C104H80F25N13O10S3 and a molecular weight of 2243.02 g/mol. Its IUPAC name is (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-[4-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-piperidin-1-ylsulfonylphenyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)but-3-en-2-one;(E)-3-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-isoquinolin-4-ylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-[4-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-piperidin-1-ylsulfonylphenyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)but-3-en-2-one;(E)-3-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-isoquinolin-4-ylprop-2-enamide
• PubChem CID: 159983519
• Molecular Formula: C104H80F25N13O10S3
• Molecular Weight: 2243.02 g/mol
• Exact Mass: 2241.49
• IUPAC Name: (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-[4-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-piperidin-1-ylsulfonylphenyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)but-3-en-2-one;(E)-3-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-isoquinolin-4-ylprop-2-enamide
• SMILES: CC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc(S(=O)(=O)N2CCC(F)(F)C2)cc1.CC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc(S(=O)(=O)N2CCCC2)cc1.CC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc(S(=O)(=O)N2CCCCC2)cc1.CC(F)(F)c1cc(-c2nccc(/C=C(/C(N)=O)c3cncc4ccccc34)n2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C27H23F6N3O3S.C26H19F8N3O3S.C26H21F6N3O3S.C25H17F5N4O/c1-17(37)24(18-5-7-23(8-6-18)40(38,39)36-11-3-2-4-12-36)16-22-9-10-34-25(35-22)19-13-20(26(28,29)30)15-21(14-19)27(31,32)33;1-15(38)22(16-2-4-21(5-3-16)41(39,40)37-9-7-24(27,28)14-37)13-20-6-8-35-23(36-20)17-10-18(25(29,30)31)12-19(11-17)26(32,33)34;1-16(36)23(17-4-6-22(7-5-17)39(37,38)35-10-2-3-11-35)15-21-8-9-33-24(34-21)18-12-19(25(27,28)29)14-20(13-18)26(30,31)32;1-24(26,27)16-8-15(9-17(10-16)25(28,29)30)23-33-7-6-18(34-23)11-20(22(31)35)21-13-32-12-14-4-2-3-5-19(14)21/h5-10,13-16H,2-4,11-12H2,1H3;2-6,8,10-13H,7,9,14H2,1H3;4-9,12-15H,2-3,10-11H2,1H3;2-13H,1H3,(H2,31,35)/b24-16-;22-13-;23-15-;20-11+
• InChIKey: OGASVBATSOWWFG-PDSLTCBHSA-N
• XLogP: 24.77
• TPSA: 322.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 23
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2243.02
LogP ≤ 5	24.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-[4-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-piperidin-1-ylsulfonylphenyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)but-3-en-2-one;(E)-3-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-isoquinolin-4-ylprop-2-enamide?

The IUPAC name of (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-[4-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-piperidin-1-ylsulfonylphenyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)but-3-en-2-one;(E)-3-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-isoquinolin-4-ylprop-2-enamide (CID 159983519) is (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-[4-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-piperidin-1-ylsulfonylphenyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)but-3-en-2-one;(E)-3-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-isoquinolin-4-ylprop-2-enamide.

What is the SMILES notation for (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-[4-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-piperidin-1-ylsulfonylphenyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)but-3-en-2-one;(E)-3-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-isoquinolin-4-ylprop-2-enamide?

The canonical SMILES for (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-[4-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-piperidin-1-ylsulfonylphenyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)but-3-en-2-one;(E)-3-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-isoquinolin-4-ylprop-2-enamide is CC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc(S(=O)(=O)N2CCC(F)(F)C2)cc1.CC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc(S(=O)(=O)N2CCCC2)cc1.CC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc(S(=O)(=O)N2CCCCC2)cc1.CC(F)(F)c1cc(-c2nccc(/C=C(/C(N)=O)c3cncc4ccccc34)n2)cc(C(F)(F)F)c1.

What is the InChIKey of (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-[4-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-piperidin-1-ylsulfonylphenyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)but-3-en-2-one;(E)-3-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-isoquinolin-4-ylprop-2-enamide?

The InChIKey is OGASVBATSOWWFG-PDSLTCBHSA-N. The full InChI is InChI=1S/C27H23F6N3O3S.C26H19F8N3O3S.C26H21F6N3O3S.C25H17F5N4O/c1-17(37)24(18-5-7-23(8-6-18)40(38,39)36-11-3-2-4-12-36)16-22-9-10-34-25(35-22)19-13-20(26(28,29)30)15-21(14-19)27(31,32)33;1-15(38)22(16-2-4-21(5-3-16)41(39,40)37-9-7-24(27,28)14-37)13-20-6-8-35-23(36-20)17-10-18(25(29,30)31)12-19(11-17)26(32,33)34;1-16(36)23(17-4-6-22(7-5-17)39(37,38)35-10-2-3-11-35)15-21-8-9-33-24(34-21)18-12-19(25(27,28)29)14-20(13-18)26(30,31)32;1-24(26,27)16-8-15(9-17(10-16)25(28,29)30)23-33-7-6-18(34-23)11-20(22(31)35)21-13-32-12-14-4-2-3-5-19(14)21/h5-10,13-16H,2-4,11-12H2,1H3;2-6,8,10-13H,7,9,14H2,1H3;4-9,12-15H,2-3,10-11H2,1H3;2-13H,1H3,(H2,31,35)/b24-16-;22-13-;23-15-;20-11+.

What are the key properties of (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-[4-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-piperidin-1-ylsulfonylphenyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)but-3-en-2-one;(E)-3-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-isoquinolin-4-ylprop-2-enamide?

(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-[4-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-piperidin-1-ylsulfonylphenyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)but-3-en-2-one;(E)-3-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-isoquinolin-4-ylprop-2-enamide has a molecular weight of 2243.02 g/mol, XLogP of 24.77, 23 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-[4-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-piperidin-1-ylsulfonylphenyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)but-3-en-2-one;(E)-3-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-isoquinolin-4-ylprop-2-enamide is sourced from PubChem (CID 159983519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).