acetylene;1-cyclopentyl-2-[(1R,3S)-3-[[5-fluoro-2-[7-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]methyl]cyclohexyl]ethanone;deuterium monohydride;2-[(1R,3S)-3-[[5-fluoro-2-(7-fluoro-5-methyl-1H-indol-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]-1-pyrrolidin-1-ylethanone;methane

C63H75F4N7O4S — CID 158043393

About acetylene;1-cyclopentyl-2-[(1R,3S)-3-[[5-fluoro-2-[7-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]methyl]cyclohexyl]ethanone;deuterium monohydride;2-[(1R,3S)-3-[[5-fluoro-2-(7-fluoro-5-methyl-1H-indol-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]-1-pyrrolidin-1-ylethanone;methane

acetylene;1-cyclopentyl-2-[(1R,3S)-3-[[5-fluoro-2-[7-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]methyl]cyclohexyl]ethanone;deuterium monohydride;2-[(1R,3S)-3-[[5-fluoro-2-(7-fluoro-5-methyl-1H-indol-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]-1-pyrrolidin-1-ylethanone;methane (PubChem CID 158043393) has the molecular formula C63H75F4N7O4S and a molecular weight of 1103.40 g/mol. Its IUPAC name is acetylene;1-cyclopentyl-2-[(1R,3S)-3-[[5-fluoro-2-[7-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]methyl]cyclohexyl]ethanone;deuterium monohydride;2-[(1R,3S)-3-[[5-fluoro-2-(7-fluoro-5-methyl-1H-indol-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]-1-pyrrolidin-1-ylethanone;methane.

Molecular Properties

• Compound Name: acetylene;1-cyclopentyl-2-[(1R,3S)-3-[[5-fluoro-2-[7-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]methyl]cyclohexyl]ethanone;deuterium monohydride;2-[(1R,3S)-3-[[5-fluoro-2-(7-fluoro-5-methyl-1H-indol-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]-1-pyrrolidin-1-ylethanone;methane
• PubChem CID: 158043393
• Molecular Formula: C63H75F4N7O4S
• Molecular Weight: 1103.40 g/mol
• Exact Mass: 1102.56
• IUPAC Name: acetylene;1-cyclopentyl-2-[(1R,3S)-3-[[5-fluoro-2-[7-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]methyl]cyclohexyl]ethanone;deuterium monohydride;2-[(1R,3S)-3-[[5-fluoro-2-(7-fluoro-5-methyl-1H-indol-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]-1-pyrrolidin-1-ylethanone;methane
• SMILES: C.C#C.Cc1cc(F)c2[nH]cc(-c3ncc(F)c(C[C@H]4CCC[C@@H](CC(=O)N5CCCC5)C4)n3)c2c1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(C[C@H]4CCC[C@@H](CC(=O)C5CCCC5)C4)n3)c3cc(C)cc(F)c32)cc1.[H][2H]
• InChI: InChI=1S/C34H37F2N3O3S.C26H30F2N4O.C2H2.CH4.H2/c1-21-10-12-26(13-11-21)43(41,42)39-20-28(27-14-22(2)15-29(35)33(27)39)34-37-19-30(36)31(38-34)17-23-6-5-7-24(16-23)18-32(40)25-8-3-4-9-25;1-16-9-19-20(14-29-25(19)21(27)10-16)26-30-15-22(28)23(31-26)12-17-5-4-6-18(11-17)13-24(33)32-7-2-3-8-32;1-2;;/h10-15,19-20,23-25H,3-9,16-18H2,1-2H3;9-10,14-15,17-18,29H,2-8,11-13H2,1H3;1-2H;1H4;1H/t23-,24+;17-,18+;;;/m00.../s1/i;;;;1+1
• InChIKey: FIPWKGISCOWEPT-CORUVQLESA-N
• XLogP: 14.43
• TPSA: 143.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1103.40
LogP ≤ 5	14.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetylene;1-cyclopentyl-2-[(1R,3S)-3-[[5-fluoro-2-[7-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]methyl]cyclohexyl]ethanone;deuterium monohydride;2-[(1R,3S)-3-[[5-fluoro-2-(7-fluoro-5-methyl-1H-indol-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]-1-pyrrolidin-1-ylethanone;methane?

The IUPAC name of acetylene;1-cyclopentyl-2-[(1R,3S)-3-[[5-fluoro-2-[7-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]methyl]cyclohexyl]ethanone;deuterium monohydride;2-[(1R,3S)-3-[[5-fluoro-2-(7-fluoro-5-methyl-1H-indol-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]-1-pyrrolidin-1-ylethanone;methane (CID 158043393) is acetylene;1-cyclopentyl-2-[(1R,3S)-3-[[5-fluoro-2-[7-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]methyl]cyclohexyl]ethanone;deuterium monohydride;2-[(1R,3S)-3-[[5-fluoro-2-(7-fluoro-5-methyl-1H-indol-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]-1-pyrrolidin-1-ylethanone;methane.

What is the SMILES notation for acetylene;1-cyclopentyl-2-[(1R,3S)-3-[[5-fluoro-2-[7-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]methyl]cyclohexyl]ethanone;deuterium monohydride;2-[(1R,3S)-3-[[5-fluoro-2-(7-fluoro-5-methyl-1H-indol-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]-1-pyrrolidin-1-ylethanone;methane?

The canonical SMILES for acetylene;1-cyclopentyl-2-[(1R,3S)-3-[[5-fluoro-2-[7-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]methyl]cyclohexyl]ethanone;deuterium monohydride;2-[(1R,3S)-3-[[5-fluoro-2-(7-fluoro-5-methyl-1H-indol-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]-1-pyrrolidin-1-ylethanone;methane is C.C#C.Cc1cc(F)c2[nH]cc(-c3ncc(F)c(C[C@H]4CCC[C@@H](CC(=O)N5CCCC5)C4)n3)c2c1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(C[C@H]4CCC[C@@H](CC(=O)C5CCCC5)C4)n3)c3cc(C)cc(F)c32)cc1.[H][2H].

What is the InChIKey of acetylene;1-cyclopentyl-2-[(1R,3S)-3-[[5-fluoro-2-[7-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]methyl]cyclohexyl]ethanone;deuterium monohydride;2-[(1R,3S)-3-[[5-fluoro-2-(7-fluoro-5-methyl-1H-indol-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]-1-pyrrolidin-1-ylethanone;methane?

The InChIKey is FIPWKGISCOWEPT-CORUVQLESA-N. The full InChI is InChI=1S/C34H37F2N3O3S.C26H30F2N4O.C2H2.CH4.H2/c1-21-10-12-26(13-11-21)43(41,42)39-20-28(27-14-22(2)15-29(35)33(27)39)34-37-19-30(36)31(38-34)17-23-6-5-7-24(16-23)18-32(40)25-8-3-4-9-25;1-16-9-19-20(14-29-25(19)21(27)10-16)26-30-15-22(28)23(31-26)12-17-5-4-6-18(11-17)13-24(33)32-7-2-3-8-32;1-2;;/h10-15,19-20,23-25H,3-9,16-18H2,1-2H3;9-10,14-15,17-18,29H,2-8,11-13H2,1H3;1-2H;1H4;1H/t23-,24+;17-,18+;;;/m00.../s1/i;;;;1+1.

What are the key properties of acetylene;1-cyclopentyl-2-[(1R,3S)-3-[[5-fluoro-2-[7-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]methyl]cyclohexyl]ethanone;deuterium monohydride;2-[(1R,3S)-3-[[5-fluoro-2-(7-fluoro-5-methyl-1H-indol-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]-1-pyrrolidin-1-ylethanone;methane?

acetylene;1-cyclopentyl-2-[(1R,3S)-3-[[5-fluoro-2-[7-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]methyl]cyclohexyl]ethanone;deuterium monohydride;2-[(1R,3S)-3-[[5-fluoro-2-(7-fluoro-5-methyl-1H-indol-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]-1-pyrrolidin-1-ylethanone;methane has a molecular weight of 1103.40 g/mol, XLogP of 14.43, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;1-cyclopentyl-2-[(1R,3S)-3-[[5-fluoro-2-[7-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]methyl]cyclohexyl]ethanone;deuterium monohydride;2-[(1R,3S)-3-[[5-fluoro-2-(7-fluoro-5-methyl-1H-indol-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]-1-pyrrolidin-1-ylethanone;methane is sourced from PubChem (CID 158043393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).