(6S)-6-(3-bromo-2,6-difluorophenyl)-2-methyl-1-[2-[[(3R)-oxolan-3-yl]amino]ethyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione;2-[(6S)-6-(3-bromo-2,6-difluorophenyl)-2-methyl-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-[(3R)-oxolan-3-yl]acetamide;(6S)-6-(3-bromo-2,6-difluorophenyl)-1-(2-piperidin-1-ylethyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;(2R,4S)-4-(5-bromo-2-fluorophenyl)-9-(2-piperidin-1-ylethyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione;1-[(2R,4S)-4-(3-chloro-2,6-difluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]propan-2-one

C94H102Br4ClF9N14O4S5 — CID 167630942

About (6S)-6-(3-bromo-2,6-difluorophenyl)-2-methyl-1-[2-[[(3R)-oxolan-3-yl]amino]ethyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione;2-[(6S)-6-(3-bromo-2,6-difluorophenyl)-2-methyl-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-[(3R)-oxolan-3-yl]acetamide;(6S)-6-(3-bromo-2,6-difluorophenyl)-1-(2-piperidin-1-ylethyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;(2R,4S)-4-(5-bromo-2-fluorophenyl)-9-(2-piperidin-1-ylethyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione;1-[(2R,4S)-4-(3-chloro-2,6-difluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]propan-2-one

(6S)-6-(3-bromo-2,6-difluorophenyl)-2-methyl-1-[2-[[(3R)-oxolan-3-yl]amino]ethyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione;2-[(6S)-6-(3-bromo-2,6-difluorophenyl)-2-methyl-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-[(3R)-oxolan-3-yl]acetamide;(6S)-6-(3-bromo-2,6-difluorophenyl)-1-(2-piperidin-1-ylethyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;(2R,4S)-4-(5-bromo-2-fluorophenyl)-9-(2-piperidin-1-ylethyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione;1-[(2R,4S)-4-(3-chloro-2,6-difluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]propan-2-one (PubChem CID 167630942) has the molecular formula C94H102Br4ClF9N14O4S5 and a molecular weight of 2178.33 g/mol. Its IUPAC name is (6S)-6-(3-bromo-2,6-difluorophenyl)-2-methyl-1-[2-[[(3R)-oxolan-3-yl]amino]ethyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione;2-[(6S)-6-(3-bromo-2,6-difluorophenyl)-2-methyl-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-[(3R)-oxolan-3-yl]acetamide;(6S)-6-(3-bromo-2,6-difluorophenyl)-1-(2-piperidin-1-ylethyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;(2R,4S)-4-(5-bromo-2-fluorophenyl)-9-(2-piperidin-1-ylethyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione;1-[(2R,4S)-4-(3-chloro-2,6-difluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]propan-2-one.

Molecular Properties

• Compound Name: (6S)-6-(3-bromo-2,6-difluorophenyl)-2-methyl-1-[2-[[(3R)-oxolan-3-yl]amino]ethyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione;2-[(6S)-6-(3-bromo-2,6-difluorophenyl)-2-methyl-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-[(3R)-oxolan-3-yl]acetamide;(6S)-6-(3-bromo-2,6-difluorophenyl)-1-(2-piperidin-1-ylethyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;(2R,4S)-4-(5-bromo-2-fluorophenyl)-9-(2-piperidin-1-ylethyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione;1-[(2R,4S)-4-(3-chloro-2,6-difluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]propan-2-one
• PubChem CID: 167630942
• Molecular Formula: C94H102Br4ClF9N14O4S5
• Molecular Weight: 2178.33 g/mol
• Exact Mass: 2172.31
• IUPAC Name: (6S)-6-(3-bromo-2,6-difluorophenyl)-2-methyl-1-[2-[[(3R)-oxolan-3-yl]amino]ethyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione;2-[(6S)-6-(3-bromo-2,6-difluorophenyl)-2-methyl-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-[(3R)-oxolan-3-yl]acetamide;(6S)-6-(3-bromo-2,6-difluorophenyl)-1-(2-piperidin-1-ylethyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;(2R,4S)-4-(5-bromo-2-fluorophenyl)-9-(2-piperidin-1-ylethyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione;1-[(2R,4S)-4-(3-chloro-2,6-difluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]propan-2-one
• SMILES: CC(=O)Cc1c2n(c(=S)n1C)C[C@@]1(c3c(F)ccc(Cl)c3F)C[C@@H]21.Cn1c(CC(=O)N[C@@H]2CCOC2)c2n(c1=S)C[C@H](c1c(F)ccc(Br)c1F)C2.Cn1c(CCN[C@@H]2CCOC2)c2n(c1=S)C[C@H](c1c(F)ccc(Br)c1F)C2.Fc1ccc(Br)c(F)c1[C@@H]1Cc2c(CCN3CCCCC3)[nH]c(=S)n2C1.Fc1ccc(Br)cc1[C@]12C[C@H]1c1c(CCN3CCCCC3)[nH]c(=S)n1C2
• InChI: InChI=1S/C20H23BrFN3S.C19H20BrF2N3O2S.C19H22BrF2N3OS.C19H22BrF2N3S.C17H15ClF2N2OS/c21-13-4-5-16(22)14(10-13)20-11-15(20)18-17(23-19(26)25(18)12-20)6-9-24-7-2-1-3-8-24;1-24-14(7-16(26)23-11-4-5-27-9-11)15-6-10(8-25(15)19(24)28)17-13(21)3-2-12(20)18(17)22;1-24-15(4-6-23-12-5-7-26-10-12)16-8-11(9-25(16)19(24)27)17-14(21)3-2-13(20)18(17)22;20-13-4-5-14(21)17(18(13)22)12-10-16-15(23-19(26)25(16)11-12)6-9-24-7-2-1-3-8-24;1-8(23)5-12-15-9-6-17(9,7-22(15)16(24)21(12)2)13-11(19)4-3-10(18)14(13)20/h4-5,10,15H,1-3,6-9,11-12H2,(H,23,26);2-3,10-11H,4-9H2,1H3,(H,23,26);2-3,11-12,23H,4-10H2,1H3;4-5,12H,1-3,6-11H2,(H,23,26);3-4,9H,5-7H2,1-2H3/t15-,20+;10-,11-;11-,12-;12-;9-,17-/m01110/s1
• InChIKey: NUAYOVWCFHSGFM-ZCHWNZDZSA-N
• XLogP: 21.17
• TPSA: 154.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2178.33
LogP ≤ 5	21.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(3-bromo-2,6-difluorophenyl)-2-methyl-1-[2-[[(3R)-oxolan-3-yl]amino]ethyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione;2-[(6S)-6-(3-bromo-2,6-difluorophenyl)-2-methyl-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-[(3R)-oxolan-3-yl]acetamide;(6S)-6-(3-bromo-2,6-difluorophenyl)-1-(2-piperidin-1-ylethyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;(2R,4S)-4-(5-bromo-2-fluorophenyl)-9-(2-piperidin-1-ylethyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione;1-[(2R,4S)-4-(3-chloro-2,6-difluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]propan-2-one?

The IUPAC name of (6S)-6-(3-bromo-2,6-difluorophenyl)-2-methyl-1-[2-[[(3R)-oxolan-3-yl]amino]ethyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione;2-[(6S)-6-(3-bromo-2,6-difluorophenyl)-2-methyl-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-[(3R)-oxolan-3-yl]acetamide;(6S)-6-(3-bromo-2,6-difluorophenyl)-1-(2-piperidin-1-ylethyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;(2R,4S)-4-(5-bromo-2-fluorophenyl)-9-(2-piperidin-1-ylethyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione;1-[(2R,4S)-4-(3-chloro-2,6-difluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]propan-2-one (CID 167630942) is (6S)-6-(3-bromo-2,6-difluorophenyl)-2-methyl-1-[2-[[(3R)-oxolan-3-yl]amino]ethyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione;2-[(6S)-6-(3-bromo-2,6-difluorophenyl)-2-methyl-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-[(3R)-oxolan-3-yl]acetamide;(6S)-6-(3-bromo-2,6-difluorophenyl)-1-(2-piperidin-1-ylethyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;(2R,4S)-4-(5-bromo-2-fluorophenyl)-9-(2-piperidin-1-ylethyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione;1-[(2R,4S)-4-(3-chloro-2,6-difluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]propan-2-one.

What is the SMILES notation for (6S)-6-(3-bromo-2,6-difluorophenyl)-2-methyl-1-[2-[[(3R)-oxolan-3-yl]amino]ethyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione;2-[(6S)-6-(3-bromo-2,6-difluorophenyl)-2-methyl-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-[(3R)-oxolan-3-yl]acetamide;(6S)-6-(3-bromo-2,6-difluorophenyl)-1-(2-piperidin-1-ylethyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;(2R,4S)-4-(5-bromo-2-fluorophenyl)-9-(2-piperidin-1-ylethyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione;1-[(2R,4S)-4-(3-chloro-2,6-difluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]propan-2-one?

The canonical SMILES for (6S)-6-(3-bromo-2,6-difluorophenyl)-2-methyl-1-[2-[[(3R)-oxolan-3-yl]amino]ethyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione;2-[(6S)-6-(3-bromo-2,6-difluorophenyl)-2-methyl-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-[(3R)-oxolan-3-yl]acetamide;(6S)-6-(3-bromo-2,6-difluorophenyl)-1-(2-piperidin-1-ylethyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;(2R,4S)-4-(5-bromo-2-fluorophenyl)-9-(2-piperidin-1-ylethyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione;1-[(2R,4S)-4-(3-chloro-2,6-difluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]propan-2-one is CC(=O)Cc1c2n(c(=S)n1C)C[C@@]1(c3c(F)ccc(Cl)c3F)C[C@@H]21.Cn1c(CC(=O)N[C@@H]2CCOC2)c2n(c1=S)C[C@H](c1c(F)ccc(Br)c1F)C2.Cn1c(CCN[C@@H]2CCOC2)c2n(c1=S)C[C@H](c1c(F)ccc(Br)c1F)C2.Fc1ccc(Br)c(F)c1[C@@H]1Cc2c(CCN3CCCCC3)[nH]c(=S)n2C1.Fc1ccc(Br)cc1[C@]12C[C@H]1c1c(CCN3CCCCC3)[nH]c(=S)n1C2.

What is the InChIKey of (6S)-6-(3-bromo-2,6-difluorophenyl)-2-methyl-1-[2-[[(3R)-oxolan-3-yl]amino]ethyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione;2-[(6S)-6-(3-bromo-2,6-difluorophenyl)-2-methyl-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-[(3R)-oxolan-3-yl]acetamide;(6S)-6-(3-bromo-2,6-difluorophenyl)-1-(2-piperidin-1-ylethyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;(2R,4S)-4-(5-bromo-2-fluorophenyl)-9-(2-piperidin-1-ylethyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione;1-[(2R,4S)-4-(3-chloro-2,6-difluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]propan-2-one?

The InChIKey is NUAYOVWCFHSGFM-ZCHWNZDZSA-N. The full InChI is InChI=1S/C20H23BrFN3S.C19H20BrF2N3O2S.C19H22BrF2N3OS.C19H22BrF2N3S.C17H15ClF2N2OS/c21-13-4-5-16(22)14(10-13)20-11-15(20)18-17(23-19(26)25(18)12-20)6-9-24-7-2-1-3-8-24;1-24-14(7-16(26)23-11-4-5-27-9-11)15-6-10(8-25(15)19(24)28)17-13(21)3-2-12(20)18(17)22;1-24-15(4-6-23-12-5-7-26-10-12)16-8-11(9-25(16)19(24)27)17-14(21)3-2-13(20)18(17)22;20-13-4-5-14(21)17(18(13)22)12-10-16-15(23-19(26)25(16)11-12)6-9-24-7-2-1-3-8-24;1-8(23)5-12-15-9-6-17(9,7-22(15)16(24)21(12)2)13-11(19)4-3-10(18)14(13)20/h4-5,10,15H,1-3,6-9,11-12H2,(H,23,26);2-3,10-11H,4-9H2,1H3,(H,23,26);2-3,11-12,23H,4-10H2,1H3;4-5,12H,1-3,6-11H2,(H,23,26);3-4,9H,5-7H2,1-2H3/t15-,20+;10-,11-;11-,12-;12-;9-,17-/m01110/s1.

What are the key properties of (6S)-6-(3-bromo-2,6-difluorophenyl)-2-methyl-1-[2-[[(3R)-oxolan-3-yl]amino]ethyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione;2-[(6S)-6-(3-bromo-2,6-difluorophenyl)-2-methyl-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-[(3R)-oxolan-3-yl]acetamide;(6S)-6-(3-bromo-2,6-difluorophenyl)-1-(2-piperidin-1-ylethyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;(2R,4S)-4-(5-bromo-2-fluorophenyl)-9-(2-piperidin-1-ylethyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione;1-[(2R,4S)-4-(3-chloro-2,6-difluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]propan-2-one?

(6S)-6-(3-bromo-2,6-difluorophenyl)-2-methyl-1-[2-[[(3R)-oxolan-3-yl]amino]ethyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione;2-[(6S)-6-(3-bromo-2,6-difluorophenyl)-2-methyl-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-[(3R)-oxolan-3-yl]acetamide;(6S)-6-(3-bromo-2,6-difluorophenyl)-1-(2-piperidin-1-ylethyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;(2R,4S)-4-(5-bromo-2-fluorophenyl)-9-(2-piperidin-1-ylethyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione;1-[(2R,4S)-4-(3-chloro-2,6-difluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]propan-2-one has a molecular weight of 2178.33 g/mol, XLogP of 21.17, 20 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-(3-bromo-2,6-difluorophenyl)-2-methyl-1-[2-[[(3R)-oxolan-3-yl]amino]ethyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione;2-[(6S)-6-(3-bromo-2,6-difluorophenyl)-2-methyl-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-[(3R)-oxolan-3-yl]acetamide;(6S)-6-(3-bromo-2,6-difluorophenyl)-1-(2-piperidin-1-ylethyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;(2R,4S)-4-(5-bromo-2-fluorophenyl)-9-(2-piperidin-1-ylethyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione;1-[(2R,4S)-4-(3-chloro-2,6-difluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]propan-2-one is sourced from PubChem (CID 167630942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).