1-[4,6-difluoro-1-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]indol-3-yl]sulfonyl-3-pyridin-2-ylpropan-2-one;1-[4,6-difluoro-1-[(3-pyridin-3-ylphenyl)methyl]indol-3-yl]sulfonyl-3-pyridin-2-ylpropan-2-one

C56H43F4N7O7S2 — CID 157435312

About 1-[4,6-difluoro-1-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]indol-3-yl]sulfonyl-3-pyridin-2-ylpropan-2-one;1-[4,6-difluoro-1-[(3-pyridin-3-ylphenyl)methyl]indol-3-yl]sulfonyl-3-pyridin-2-ylpropan-2-one

1-[4,6-difluoro-1-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]indol-3-yl]sulfonyl-3-pyridin-2-ylpropan-2-one;1-[4,6-difluoro-1-[(3-pyridin-3-ylphenyl)methyl]indol-3-yl]sulfonyl-3-pyridin-2-ylpropan-2-one (PubChem CID 157435312) has the molecular formula C56H43F4N7O7S2 and a molecular weight of 1066.13 g/mol. Its IUPAC name is 1-[4,6-difluoro-1-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]indol-3-yl]sulfonyl-3-pyridin-2-ylpropan-2-one;1-[4,6-difluoro-1-[(3-pyridin-3-ylphenyl)methyl]indol-3-yl]sulfonyl-3-pyridin-2-ylpropan-2-one.

Molecular Properties

• Compound Name: 1-[4,6-difluoro-1-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]indol-3-yl]sulfonyl-3-pyridin-2-ylpropan-2-one;1-[4,6-difluoro-1-[(3-pyridin-3-ylphenyl)methyl]indol-3-yl]sulfonyl-3-pyridin-2-ylpropan-2-one
• PubChem CID: 157435312
• Molecular Formula: C56H43F4N7O7S2
• Molecular Weight: 1066.13 g/mol
• Exact Mass: 1065.26
• IUPAC Name: 1-[4,6-difluoro-1-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]indol-3-yl]sulfonyl-3-pyridin-2-ylpropan-2-one;1-[4,6-difluoro-1-[(3-pyridin-3-ylphenyl)methyl]indol-3-yl]sulfonyl-3-pyridin-2-ylpropan-2-one
• SMILES: COc1ncc(-c2cccc(Cn3cc(S(=O)(=O)CC(=O)Cc4ccccn4)c4c(F)cc(F)cc43)c2)cn1.O=C(Cc1ccccn1)CS(=O)(=O)c1cn(Cc2cccc(-c3cccnc3)c2)c2cc(F)cc(F)c12
• InChI: InChI=1S/C28H22F2N4O4S.C28H21F2N3O3S/c1-38-28-32-13-20(14-33-28)19-6-4-5-18(9-19)15-34-16-26(27-24(30)10-21(29)11-25(27)34)39(36,37)17-23(35)12-22-7-2-3-8-31-22;29-22-12-25(30)28-26(13-22)33(16-19-5-3-6-20(11-19)21-7-4-9-31-15-21)17-27(28)37(35,36)18-24(34)14-23-8-1-2-10-32-23/h2-11,13-14,16H,12,15,17H2,1H3;1-13,15,17H,14,16,18H2
• InChIKey: BRAJUKSNQBCGPC-UHFFFAOYSA-N
• XLogP: 9.42
• TPSA: 185.96 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1066.13
LogP ≤ 5	9.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 1-[4,6-difluoro-1-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]indol-3-yl]sulfonyl-3-pyridin-2-ylpropan-2-one;1-[4,6-difluoro-1-[(3-pyridin-3-ylphenyl)methyl]indol-3-yl]sulfonyl-3-pyridin-2-ylpropan-2-one?

The IUPAC name of 1-[4,6-difluoro-1-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]indol-3-yl]sulfonyl-3-pyridin-2-ylpropan-2-one;1-[4,6-difluoro-1-[(3-pyridin-3-ylphenyl)methyl]indol-3-yl]sulfonyl-3-pyridin-2-ylpropan-2-one (CID 157435312) is 1-[4,6-difluoro-1-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]indol-3-yl]sulfonyl-3-pyridin-2-ylpropan-2-one;1-[4,6-difluoro-1-[(3-pyridin-3-ylphenyl)methyl]indol-3-yl]sulfonyl-3-pyridin-2-ylpropan-2-one.

What is the SMILES notation for 1-[4,6-difluoro-1-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]indol-3-yl]sulfonyl-3-pyridin-2-ylpropan-2-one;1-[4,6-difluoro-1-[(3-pyridin-3-ylphenyl)methyl]indol-3-yl]sulfonyl-3-pyridin-2-ylpropan-2-one?

The canonical SMILES for 1-[4,6-difluoro-1-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]indol-3-yl]sulfonyl-3-pyridin-2-ylpropan-2-one;1-[4,6-difluoro-1-[(3-pyridin-3-ylphenyl)methyl]indol-3-yl]sulfonyl-3-pyridin-2-ylpropan-2-one is COc1ncc(-c2cccc(Cn3cc(S(=O)(=O)CC(=O)Cc4ccccn4)c4c(F)cc(F)cc43)c2)cn1.O=C(Cc1ccccn1)CS(=O)(=O)c1cn(Cc2cccc(-c3cccnc3)c2)c2cc(F)cc(F)c12.

What is the InChIKey of 1-[4,6-difluoro-1-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]indol-3-yl]sulfonyl-3-pyridin-2-ylpropan-2-one;1-[4,6-difluoro-1-[(3-pyridin-3-ylphenyl)methyl]indol-3-yl]sulfonyl-3-pyridin-2-ylpropan-2-one?

The InChIKey is BRAJUKSNQBCGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F2N4O4S.C28H21F2N3O3S/c1-38-28-32-13-20(14-33-28)19-6-4-5-18(9-19)15-34-16-26(27-24(30)10-21(29)11-25(27)34)39(36,37)17-23(35)12-22-7-2-3-8-31-22;29-22-12-25(30)28-26(13-22)33(16-19-5-3-6-20(11-19)21-7-4-9-31-15-21)17-27(28)37(35,36)18-24(34)14-23-8-1-2-10-32-23/h2-11,13-14,16H,12,15,17H2,1H3;1-13,15,17H,14,16,18H2.

What are the key properties of 1-[4,6-difluoro-1-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]indol-3-yl]sulfonyl-3-pyridin-2-ylpropan-2-one;1-[4,6-difluoro-1-[(3-pyridin-3-ylphenyl)methyl]indol-3-yl]sulfonyl-3-pyridin-2-ylpropan-2-one?

1-[4,6-difluoro-1-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]indol-3-yl]sulfonyl-3-pyridin-2-ylpropan-2-one;1-[4,6-difluoro-1-[(3-pyridin-3-ylphenyl)methyl]indol-3-yl]sulfonyl-3-pyridin-2-ylpropan-2-one has a molecular weight of 1066.13 g/mol, XLogP of 9.42, 17 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4,6-difluoro-1-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]indol-3-yl]sulfonyl-3-pyridin-2-ylpropan-2-one;1-[4,6-difluoro-1-[(3-pyridin-3-ylphenyl)methyl]indol-3-yl]sulfonyl-3-pyridin-2-ylpropan-2-one is sourced from PubChem (CID 157435312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).