bis(carbon dioxide);5-(2-chloropyrimidin-4-yl)-4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-2-propyl-1,3-thiazole;4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-2-propyl-1,3-thiazol-5-yl]-N-phenylpyrimidin-2-amine

C54H40ClF6N7O8S4 — CID 159741253

About bis(carbon dioxide);5-(2-chloropyrimidin-4-yl)-4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-2-propyl-1,3-thiazole;4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-2-propyl-1,3-thiazol-5-yl]-N-phenylpyrimidin-2-amine

bis(carbon dioxide);5-(2-chloropyrimidin-4-yl)-4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-2-propyl-1,3-thiazole;4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-2-propyl-1,3-thiazol-5-yl]-N-phenylpyrimidin-2-amine (PubChem CID 159741253) has the molecular formula C54H40ClF6N7O8S4 and a molecular weight of 1192.66 g/mol. Its IUPAC name is bis(carbon dioxide);5-(2-chloropyrimidin-4-yl)-4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-2-propyl-1,3-thiazole;4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-2-propyl-1,3-thiazol-5-yl]-N-phenylpyrimidin-2-amine.

Molecular Properties

• Compound Name: bis(carbon dioxide);5-(2-chloropyrimidin-4-yl)-4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-2-propyl-1,3-thiazole;4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-2-propyl-1,3-thiazol-5-yl]-N-phenylpyrimidin-2-amine
• PubChem CID: 159741253
• Molecular Formula: C54H40ClF6N7O8S4
• Molecular Weight: 1192.66 g/mol
• Exact Mass: 1191.14
• IUPAC Name: bis(carbon dioxide);5-(2-chloropyrimidin-4-yl)-4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-2-propyl-1,3-thiazole;4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-2-propyl-1,3-thiazol-5-yl]-N-phenylpyrimidin-2-amine
• SMILES: CCCc1nc(-c2cccc(CS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(Cl)n2)s1.CCCc1nc(-c2cccc(CS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(Nc3ccccc3)n2)s1.O=C=O.O=C=O
• InChI: InChI=1S/C29H23F3N4O2S2.C23H17ClF3N3O2S2.2CO2/c1-2-8-24-36-26(27(39-24)23-15-16-33-29(35-23)34-19-10-4-3-5-11-19)20-12-6-9-18(25(20)32)17-40(37,38)28-21(30)13-7-14-22(28)31;1-2-5-18-30-20(21(33-18)17-10-11-28-23(24)29-17)14-7-3-6-13(19(14)27)12-34(31,32)22-15(25)8-4-9-16(22)26;2*2-1-3/h3-7,9-16H,2,8,17H2,1H3,(H,33,34,35);3-4,6-11H,2,5,12H2,1H3
• InChIKey: NCMGDLDURYJCPN-UHFFFAOYSA-N
• XLogP: 12.45
• TPSA: 225.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1192.66
LogP ≤ 5	12.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of bis(carbon dioxide);5-(2-chloropyrimidin-4-yl)-4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-2-propyl-1,3-thiazole;4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-2-propyl-1,3-thiazol-5-yl]-N-phenylpyrimidin-2-amine?

The IUPAC name of bis(carbon dioxide);5-(2-chloropyrimidin-4-yl)-4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-2-propyl-1,3-thiazole;4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-2-propyl-1,3-thiazol-5-yl]-N-phenylpyrimidin-2-amine (CID 159741253) is bis(carbon dioxide);5-(2-chloropyrimidin-4-yl)-4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-2-propyl-1,3-thiazole;4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-2-propyl-1,3-thiazol-5-yl]-N-phenylpyrimidin-2-amine.

What is the SMILES notation for bis(carbon dioxide);5-(2-chloropyrimidin-4-yl)-4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-2-propyl-1,3-thiazole;4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-2-propyl-1,3-thiazol-5-yl]-N-phenylpyrimidin-2-amine?

The canonical SMILES for bis(carbon dioxide);5-(2-chloropyrimidin-4-yl)-4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-2-propyl-1,3-thiazole;4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-2-propyl-1,3-thiazol-5-yl]-N-phenylpyrimidin-2-amine is CCCc1nc(-c2cccc(CS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(Cl)n2)s1.CCCc1nc(-c2cccc(CS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(Nc3ccccc3)n2)s1.O=C=O.O=C=O.

What is the InChIKey of bis(carbon dioxide);5-(2-chloropyrimidin-4-yl)-4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-2-propyl-1,3-thiazole;4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-2-propyl-1,3-thiazol-5-yl]-N-phenylpyrimidin-2-amine?

The InChIKey is NCMGDLDURYJCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N4O2S2.C23H17ClF3N3O2S2.2CO2/c1-2-8-24-36-26(27(39-24)23-15-16-33-29(35-23)34-19-10-4-3-5-11-19)20-12-6-9-18(25(20)32)17-40(37,38)28-21(30)13-7-14-22(28)31;1-2-5-18-30-20(21(33-18)17-10-11-28-23(24)29-17)14-7-3-6-13(19(14)27)12-34(31,32)22-15(25)8-4-9-16(22)26;2*2-1-3/h3-7,9-16H,2,8,17H2,1H3,(H,33,34,35);3-4,6-11H,2,5,12H2,1H3;;.

What are the key properties of bis(carbon dioxide);5-(2-chloropyrimidin-4-yl)-4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-2-propyl-1,3-thiazole;4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-2-propyl-1,3-thiazol-5-yl]-N-phenylpyrimidin-2-amine?

bis(carbon dioxide);5-(2-chloropyrimidin-4-yl)-4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-2-propyl-1,3-thiazole;4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-2-propyl-1,3-thiazol-5-yl]-N-phenylpyrimidin-2-amine has a molecular weight of 1192.66 g/mol, XLogP of 12.45, 16 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for bis(carbon dioxide);5-(2-chloropyrimidin-4-yl)-4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-2-propyl-1,3-thiazole;4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-2-propyl-1,3-thiazol-5-yl]-N-phenylpyrimidin-2-amine is sourced from PubChem (CID 159741253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).