4-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-amine;[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;(NE)-N-[5-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine;2-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]ethanol

C112H100Cl2F7N17O12S4 — CID 172919050

About 4-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-amine;[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;(NE)-N-[5-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine;2-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]ethanol

4-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-amine;[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;(NE)-N-[5-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine;2-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]ethanol (PubChem CID 172919050) has the molecular formula C112H100Cl2F7N17O12S4 and a molecular weight of 2208.30 g/mol. Its IUPAC name is 4-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-amine;[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;(NE)-N-[5-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine;2-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]ethanol.

Molecular Properties

• Compound Name: 4-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-amine;[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;(NE)-N-[5-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine;2-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]ethanol
• PubChem CID: 172919050
• Molecular Formula: C112H100Cl2F7N17O12S4
• Molecular Weight: 2208.30 g/mol
• Exact Mass: 2205.59
• IUPAC Name: 4-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-amine;[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;(NE)-N-[5-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine;2-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]ethanol
• SMILES: CC(C)(C)c1nc(-c2cccc(CS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1.CCCS(=O)(=O)Cc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F.CCCS(=O)(=O)Cc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F.CN(C)CCOc1ccc(-n2cc(-c3ccc4c(c3)CC/C4=N\O)c(-c3ccncc3)n2)cc1.OCCn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)n1
• InChI: InChI=1S/C27H27N5O2.C24H19ClF2N2O3S.C24H21F3N4O2S2.C19H18N4O2.C18H15ClF2N2O3S/c1-31(2)15-16-34-23-7-5-22(6-8-23)32-18-25(27(29-32)19-11-13-28-14-12-19)21-3-9-24-20(17-21)4-10-26(24)30-33;1-2-9-33(31,32)13-15-5-8-20(26)21(22(15)27)23(30)19-12-29-24-18(19)10-16(11-28-24)14-3-6-17(25)7-4-14;1-24(2,3)22-31-19(20(34-22)17-10-11-29-23(28)30-17)14-7-4-6-13(18(14)27)12-35(32,33)21-15(25)8-5-9-16(21)26;24-10-9-23-12-17(19(21-23)13-5-7-20-8-6-13)15-1-3-16-14(11-15)2-4-18(16)22-25;1-2-5-27(25,26)9-10-3-4-14(20)15(16(10)21)17(24)13-8-23-18-12(13)6-11(19)7-22-18/h3,5-9,11-14,17-18,33H,4,10,15-16H2,1-2H3;3-8,10-12H,2,9,13H2,1H3,(H,28,29);4-11H,12H2,1-3H3,(H2,28,29,30);1,3,5-8,11-12,24-25H,2,4,9-10H2;3-4,6-8H,2,5,9H2,1H3,(H,22,23)/b30-26+;;;22-18+
• InChIKey: ZNZPHENAGQUMJD-PBZBBCKHSA-N
• XLogP: 22.70
• TPSA: 417.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 29
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2208.30
LogP ≤ 5	22.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-amine;[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;(NE)-N-[5-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine;2-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]ethanol?

The IUPAC name of 4-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-amine;[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;(NE)-N-[5-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine;2-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]ethanol (CID 172919050) is 4-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-amine;[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;(NE)-N-[5-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine;2-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]ethanol.

What is the SMILES notation for 4-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-amine;[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;(NE)-N-[5-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine;2-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]ethanol?

The canonical SMILES for 4-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-amine;[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;(NE)-N-[5-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine;2-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]ethanol is CC(C)(C)c1nc(-c2cccc(CS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1.CCCS(=O)(=O)Cc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F.CCCS(=O)(=O)Cc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F.CN(C)CCOc1ccc(-n2cc(-c3ccc4c(c3)CC/C4=N\O)c(-c3ccncc3)n2)cc1.OCCn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)n1.

What is the InChIKey of 4-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-amine;[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;(NE)-N-[5-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine;2-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]ethanol?

The InChIKey is ZNZPHENAGQUMJD-PBZBBCKHSA-N. The full InChI is InChI=1S/C27H27N5O2.C24H19ClF2N2O3S.C24H21F3N4O2S2.C19H18N4O2.C18H15ClF2N2O3S/c1-31(2)15-16-34-23-7-5-22(6-8-23)32-18-25(27(29-32)19-11-13-28-14-12-19)21-3-9-24-20(17-21)4-10-26(24)30-33;1-2-9-33(31,32)13-15-5-8-20(26)21(22(15)27)23(30)19-12-29-24-18(19)10-16(11-28-24)14-3-6-17(25)7-4-14;1-24(2,3)22-31-19(20(34-22)17-10-11-29-23(28)30-17)14-7-4-6-13(18(14)27)12-35(32,33)21-15(25)8-5-9-16(21)26;24-10-9-23-12-17(19(21-23)13-5-7-20-8-6-13)15-1-3-16-14(11-15)2-4-18(16)22-25;1-2-5-27(25,26)9-10-3-4-14(20)15(16(10)21)17(24)13-8-23-18-12(13)6-11(19)7-22-18/h3,5-9,11-14,17-18,33H,4,10,15-16H2,1-2H3;3-8,10-12H,2,9,13H2,1H3,(H,28,29);4-11H,12H2,1-3H3,(H2,28,29,30);1,3,5-8,11-12,24-25H,2,4,9-10H2;3-4,6-8H,2,5,9H2,1H3,(H,22,23)/b30-26+;;;22-18+;.

What are the key properties of 4-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-amine;[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;(NE)-N-[5-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine;2-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]ethanol?

4-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-amine;[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;(NE)-N-[5-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine;2-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]ethanol has a molecular weight of 2208.30 g/mol, XLogP of 22.70, 29 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-amine;[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;(NE)-N-[5-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine;2-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]ethanol is sourced from PubChem (CID 172919050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).