bis[(1S,3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl] carbonate

C49H44F4N10O7S2 — CID 88548698

IUPACbis[(1S,3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl] carbonate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@@H]4CCC[C@H](OC(=O)O[C@H]5CCC[C@@H](Nc6nc(-c7cn(S(=O)(=O)c8ccc(C)cc8)c8ncc(F)cc78)ncc6F)C5)C4)n3)c3cc(F)cnc32)cc1
InChIInChI=1S/C49H44F4N10O7S2/c1-27-9-13-35(14-10-27)71(65,66)62-25-39(37-17-29(50)21-56-47(37)62)43-54-23-41(52)45(60-43)58-31-5-3-7-33(19-31)69-49(64)70-34-8-4-6-32(20-34)59-46-42(53)24-55-44(61-46)40-26-63(48-38(40)18-30(51)22-57-48)72(67,68)36-15-11-28(2)12-16-36/h9-18,21-26,31-34H,3-8,19-20H2,1-2H3,(H,54,58,60)(H,55,59,61)/t31-,32-,33+,34+/m1/s1
InChIKeyOIBGCDXDSQCMJX-WZJLIZBTSA-N
MW1025.08 g/mol
LogP9.25
Rot. Bonds12

About bis[(1S,3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl] carbonate

bis[(1S,3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl] carbonate (PubChem CID 88548698) has the molecular formula C49H44F4N10O7S2 and a molecular weight of 1025.08 g/mol. Its IUPAC name is bis[(1S,3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl] carbonate.

Molecular Properties

Compound Namebis[(1S,3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl] carbonate
PubChem CID88548698
Molecular FormulaC49H44F4N10O7S2
Molecular Weight1025.08 g/mol
Exact Mass1024.28
IUPAC Namebis[(1S,3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl] carbonate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@@H]4CCC[C@H](OC(=O)O[C@H]5CCC[C@@H](Nc6nc(-c7cn(S(=O)(=O)c8ccc(C)cc8)c8ncc(F)cc78)ncc6F)C5)C4)n3)c3cc(F)cnc32)cc1
InChIInChI=1S/C49H44F4N10O7S2/c1-27-9-13-35(14-10-27)71(65,66)62-25-39(37-17-29(50)21-56-47(37)62)43-54-23-41(52)45(60-43)58-31-5-3-7-33(19-31)69-49(64)70-34-8-4-6-32(20-34)59-46-42(53)24-55-44(61-46)40-26-63(48-38(40)18-30(51)22-57-48)72(67,68)36-15-11-28(2)12-16-36/h9-18,21-26,31-34H,3-8,19-20H2,1-2H3,(H,54,58,60)(H,55,59,61)/t31-,32-,33+,34+/m1/s1
InChIKeyOIBGCDXDSQCMJX-WZJLIZBTSA-N
XLogP9.25
TPSA215.07 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001025.08
LogP ≤ 59.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Analyze bis[(1S,3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl] carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis[(1S,3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl] carbonate?
The IUPAC name of bis[(1S,3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl] carbonate (CID 88548698) is bis[(1S,3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl] carbonate.
What is the SMILES notation for bis[(1S,3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl] carbonate?
The canonical SMILES for bis[(1S,3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl] carbonate is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@@H]4CCC[C@H](OC(=O)O[C@H]5CCC[C@@H](Nc6nc(-c7cn(S(=O)(=O)c8ccc(C)cc8)c8ncc(F)cc78)ncc6F)C5)C4)n3)c3cc(F)cnc32)cc1.
What is the InChIKey of bis[(1S,3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl] carbonate?
The InChIKey is OIBGCDXDSQCMJX-WZJLIZBTSA-N. The full InChI is InChI=1S/C49H44F4N10O7S2/c1-27-9-13-35(14-10-27)71(65,66)62-25-39(37-17-29(50)21-56-47(37)62)43-54-23-41(52)45(60-43)58-31-5-3-7-33(19-31)69-49(64)70-34-8-4-6-32(20-34)59-46-42(53)24-55-44(61-46)40-26-63(48-38(40)18-30(51)22-57-48)72(67,68)36-15-11-28(2)12-16-36/h9-18,21-26,31-34H,3-8,19-20H2,1-2H3,(H,54,58,60)(H,55,59,61)/t31-,32-,33+,34+/m1/s1.
What are the key properties of bis[(1S,3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl] carbonate?
bis[(1S,3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl] carbonate has a molecular weight of 1025.08 g/mol, XLogP of 9.25, 12 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(1S,3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl] carbonate is sourced from PubChem (CID 88548698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).