5-benzylsulfanyl-2-fluoropyridine;5-bromo-2-fluoropyridine;1-[(2S,4R,5S)-4-fluoro-1-[(6-fluoro-3-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;6-fluoropyridine-3-sulfonyl chloride;phenylmethanethiol;hydrochloride

C72H67BrCl2F12N12O6S4 — CID 157452766

About 5-benzylsulfanyl-2-fluoropyridine;5-bromo-2-fluoropyridine;1-[(2S,4R,5S)-4-fluoro-1-[(6-fluoro-3-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;6-fluoropyridine-3-sulfonyl chloride;phenylmethanethiol;hydrochloride

5-benzylsulfanyl-2-fluoropyridine;5-bromo-2-fluoropyridine;1-[(2S,4R,5S)-4-fluoro-1-[(6-fluoro-3-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;6-fluoropyridine-3-sulfonyl chloride;phenylmethanethiol;hydrochloride (PubChem CID 157452766) has the molecular formula C72H67BrCl2F12N12O6S4 and a molecular weight of 1703.46 g/mol. Its IUPAC name is 5-benzylsulfanyl-2-fluoropyridine;5-bromo-2-fluoropyridine;1-[(2S,4R,5S)-4-fluoro-1-[(6-fluoro-3-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;6-fluoropyridine-3-sulfonyl chloride;phenylmethanethiol;hydrochloride.

Molecular Properties

• Compound Name: 5-benzylsulfanyl-2-fluoropyridine;5-bromo-2-fluoropyridine;1-[(2S,4R,5S)-4-fluoro-1-[(6-fluoro-3-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;6-fluoropyridine-3-sulfonyl chloride;phenylmethanethiol;hydrochloride
• PubChem CID: 157452766
• Molecular Formula: C72H67BrCl2F12N12O6S4
• Molecular Weight: 1703.46 g/mol
• Exact Mass: 1700.26
• IUPAC Name: 5-benzylsulfanyl-2-fluoropyridine;5-bromo-2-fluoropyridine;1-[(2S,4R,5S)-4-fluoro-1-[(6-fluoro-3-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;6-fluoropyridine-3-sulfonyl chloride;phenylmethanethiol;hydrochloride
• SMILES: Cc1cnc(-c2cnc(C(F)(F)F)nc2)cc1CCC(=O)[C@@H]1C[C@@H](F)[C@H](C)N1.Cc1cnc(-c2cnc(C(F)(F)F)nc2)cc1CCC(=O)[C@@H]1C[C@@H](F)[C@H](C)N1S(=O)(=O)c1ccc(F)nc1.Cl.Fc1ccc(Br)cn1.Fc1ccc(SCc2ccccc2)cn1.O=S(=O)(Cl)c1ccc(F)nc1.SCc1ccccc1
• InChI: InChI=1S/C24H22F5N5O3S.C19H20F4N4O.C12H10FNS.C7H8S.C5H3BrFN.C5H3ClFNO2S.ClH/c1-13-9-30-19(16-10-32-23(33-11-16)24(27,28)29)7-15(13)3-5-21(35)20-8-18(25)14(2)34(20)38(36,37)17-4-6-22(26)31-12-17;1-10-7-24-15(13-8-25-18(26-9-13)19(21,22)23)5-12(10)3-4-17(28)16-6-14(20)11(2)27-16;13-12-7-6-11(8-14-12)15-9-10-4-2-1-3-5-10;8-6-7-4-2-1-3-5-7;6-4-1-2-5(7)8-3-4;6-11(9,10)4-1-2-5(7)8-3-4;/h4,6-7,9-12,14,18,20H,3,5,8H2,1-2H3;5,7-9,11,14,16,27H,3-4,6H2,1-2H3;1-8H,9H2;1-5,8H,6H2;1-3H;1-3H;1H/t14-,18+,20-;11-,14+,16-;;;;;/m00...../s1
• InChIKey: DIBNMILDWARPOV-DGQJJIPQSA-N
• XLogP: 16.73
• TPSA: 246.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1703.46
LogP ≤ 5	16.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfanyl-2-fluoropyridine;5-bromo-2-fluoropyridine;1-[(2S,4R,5S)-4-fluoro-1-[(6-fluoro-3-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;6-fluoropyridine-3-sulfonyl chloride;phenylmethanethiol;hydrochloride?

The IUPAC name of 5-benzylsulfanyl-2-fluoropyridine;5-bromo-2-fluoropyridine;1-[(2S,4R,5S)-4-fluoro-1-[(6-fluoro-3-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;6-fluoropyridine-3-sulfonyl chloride;phenylmethanethiol;hydrochloride (CID 157452766) is 5-benzylsulfanyl-2-fluoropyridine;5-bromo-2-fluoropyridine;1-[(2S,4R,5S)-4-fluoro-1-[(6-fluoro-3-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;6-fluoropyridine-3-sulfonyl chloride;phenylmethanethiol;hydrochloride.

What is the SMILES notation for 5-benzylsulfanyl-2-fluoropyridine;5-bromo-2-fluoropyridine;1-[(2S,4R,5S)-4-fluoro-1-[(6-fluoro-3-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;6-fluoropyridine-3-sulfonyl chloride;phenylmethanethiol;hydrochloride?

The canonical SMILES for 5-benzylsulfanyl-2-fluoropyridine;5-bromo-2-fluoropyridine;1-[(2S,4R,5S)-4-fluoro-1-[(6-fluoro-3-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;6-fluoropyridine-3-sulfonyl chloride;phenylmethanethiol;hydrochloride is Cc1cnc(-c2cnc(C(F)(F)F)nc2)cc1CCC(=O)[C@@H]1C[C@@H](F)[C@H](C)N1.Cc1cnc(-c2cnc(C(F)(F)F)nc2)cc1CCC(=O)[C@@H]1C[C@@H](F)[C@H](C)N1S(=O)(=O)c1ccc(F)nc1.Cl.Fc1ccc(Br)cn1.Fc1ccc(SCc2ccccc2)cn1.O=S(=O)(Cl)c1ccc(F)nc1.SCc1ccccc1.

What is the InChIKey of 5-benzylsulfanyl-2-fluoropyridine;5-bromo-2-fluoropyridine;1-[(2S,4R,5S)-4-fluoro-1-[(6-fluoro-3-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;6-fluoropyridine-3-sulfonyl chloride;phenylmethanethiol;hydrochloride?

The InChIKey is DIBNMILDWARPOV-DGQJJIPQSA-N. The full InChI is InChI=1S/C24H22F5N5O3S.C19H20F4N4O.C12H10FNS.C7H8S.C5H3BrFN.C5H3ClFNO2S.ClH/c1-13-9-30-19(16-10-32-23(33-11-16)24(27,28)29)7-15(13)3-5-21(35)20-8-18(25)14(2)34(20)38(36,37)17-4-6-22(26)31-12-17;1-10-7-24-15(13-8-25-18(26-9-13)19(21,22)23)5-12(10)3-4-17(28)16-6-14(20)11(2)27-16;13-12-7-6-11(8-14-12)15-9-10-4-2-1-3-5-10;8-6-7-4-2-1-3-5-7;6-4-1-2-5(7)8-3-4;6-11(9,10)4-1-2-5(7)8-3-4;/h4,6-7,9-12,14,18,20H,3,5,8H2,1-2H3;5,7-9,11,14,16,27H,3-4,6H2,1-2H3;1-8H,9H2;1-5,8H,6H2;1-3H;1-3H;1H/t14-,18+,20-;11-,14+,16-;;;;;/m00...../s1.

What are the key properties of 5-benzylsulfanyl-2-fluoropyridine;5-bromo-2-fluoropyridine;1-[(2S,4R,5S)-4-fluoro-1-[(6-fluoro-3-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;6-fluoropyridine-3-sulfonyl chloride;phenylmethanethiol;hydrochloride?

5-benzylsulfanyl-2-fluoropyridine;5-bromo-2-fluoropyridine;1-[(2S,4R,5S)-4-fluoro-1-[(6-fluoro-3-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;6-fluoropyridine-3-sulfonyl chloride;phenylmethanethiol;hydrochloride has a molecular weight of 1703.46 g/mol, XLogP of 16.73, 17 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzylsulfanyl-2-fluoropyridine;5-bromo-2-fluoropyridine;1-[(2S,4R,5S)-4-fluoro-1-[(6-fluoro-3-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;6-fluoropyridine-3-sulfonyl chloride;phenylmethanethiol;hydrochloride is sourced from PubChem (CID 157452766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).