5-[4-[[3-[[4-(3,4-dihydro-2H-pyrrol-5-yl)-2-fluorophenyl]sulfanylmethyl]-2-fluorophenyl]methylsulfanyl]-3-fluorophenyl]-3,4-dihydro-2H-pyrrole

C28H25F3N2S2 — CID 158814106

About 5-[4-[[3-[[4-(3,4-dihydro-2H-pyrrol-5-yl)-2-fluorophenyl]sulfanylmethyl]-2-fluorophenyl]methylsulfanyl]-3-fluorophenyl]-3,4-dihydro-2H-pyrrole

5-[4-[[3-[[4-(3,4-dihydro-2H-pyrrol-5-yl)-2-fluorophenyl]sulfanylmethyl]-2-fluorophenyl]methylsulfanyl]-3-fluorophenyl]-3,4-dihydro-2H-pyrrole (PubChem CID 158814106) has the molecular formula C28H25F3N2S2 and a molecular weight of 510.65 g/mol. Its IUPAC name is 5-[4-[[3-[[4-(3,4-dihydro-2H-pyrrol-5-yl)-2-fluorophenyl]sulfanylmethyl]-2-fluorophenyl]methylsulfanyl]-3-fluorophenyl]-3,4-dihydro-2H-pyrrole.

Molecular Properties

• Compound Name: 5-[4-[[3-[[4-(3,4-dihydro-2H-pyrrol-5-yl)-2-fluorophenyl]sulfanylmethyl]-2-fluorophenyl]methylsulfanyl]-3-fluorophenyl]-3,4-dihydro-2H-pyrrole
• PubChem CID: 158814106
• Molecular Formula: C28H25F3N2S2
• Molecular Weight: 510.65 g/mol
• Exact Mass: 510.14
• IUPAC Name: 5-[4-[[3-[[4-(3,4-dihydro-2H-pyrrol-5-yl)-2-fluorophenyl]sulfanylmethyl]-2-fluorophenyl]methylsulfanyl]-3-fluorophenyl]-3,4-dihydro-2H-pyrrole
• SMILES: Fc1cc(C2=NCCC2)ccc1SCc1cccc(CSc2ccc(C3=NCCC3)cc2F)c1F
• InChI: InChI=1S/C28H25F3N2S2/c29-22-14-18(24-6-2-12-32-24)8-10-26(22)34-16-20-4-1-5-21(28(20)31)17-35-27-11-9-19(15-23(27)30)25-7-3-13-33-25/h1,4-5,8-11,14-15H,2-3,6-7,12-13,16-17H2
• InChIKey: IVAYQNKLGNTDLW-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 24.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.65
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[3-[[4-(3,4-dihydro-2H-pyrrol-5-yl)-2-fluorophenyl]sulfanylmethyl]-2-fluorophenyl]methylsulfanyl]-3-fluorophenyl]-3,4-dihydro-2H-pyrrole?

The IUPAC name of 5-[4-[[3-[[4-(3,4-dihydro-2H-pyrrol-5-yl)-2-fluorophenyl]sulfanylmethyl]-2-fluorophenyl]methylsulfanyl]-3-fluorophenyl]-3,4-dihydro-2H-pyrrole (CID 158814106) is 5-[4-[[3-[[4-(3,4-dihydro-2H-pyrrol-5-yl)-2-fluorophenyl]sulfanylmethyl]-2-fluorophenyl]methylsulfanyl]-3-fluorophenyl]-3,4-dihydro-2H-pyrrole.

What is the SMILES notation for 5-[4-[[3-[[4-(3,4-dihydro-2H-pyrrol-5-yl)-2-fluorophenyl]sulfanylmethyl]-2-fluorophenyl]methylsulfanyl]-3-fluorophenyl]-3,4-dihydro-2H-pyrrole?

The canonical SMILES for 5-[4-[[3-[[4-(3,4-dihydro-2H-pyrrol-5-yl)-2-fluorophenyl]sulfanylmethyl]-2-fluorophenyl]methylsulfanyl]-3-fluorophenyl]-3,4-dihydro-2H-pyrrole is Fc1cc(C2=NCCC2)ccc1SCc1cccc(CSc2ccc(C3=NCCC3)cc2F)c1F.

What is the InChIKey of 5-[4-[[3-[[4-(3,4-dihydro-2H-pyrrol-5-yl)-2-fluorophenyl]sulfanylmethyl]-2-fluorophenyl]methylsulfanyl]-3-fluorophenyl]-3,4-dihydro-2H-pyrrole?

The InChIKey is IVAYQNKLGNTDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N2S2/c29-22-14-18(24-6-2-12-32-24)8-10-26(22)34-16-20-4-1-5-21(28(20)31)17-35-27-11-9-19(15-23(27)30)25-7-3-13-33-25/h1,4-5,8-11,14-15H,2-3,6-7,12-13,16-17H2.

What are the key properties of 5-[4-[[3-[[4-(3,4-dihydro-2H-pyrrol-5-yl)-2-fluorophenyl]sulfanylmethyl]-2-fluorophenyl]methylsulfanyl]-3-fluorophenyl]-3,4-dihydro-2H-pyrrole?

5-[4-[[3-[[4-(3,4-dihydro-2H-pyrrol-5-yl)-2-fluorophenyl]sulfanylmethyl]-2-fluorophenyl]methylsulfanyl]-3-fluorophenyl]-3,4-dihydro-2H-pyrrole has a molecular weight of 510.65 g/mol, XLogP of 7.85, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[3-[[4-(3,4-dihydro-2H-pyrrol-5-yl)-2-fluorophenyl]sulfanylmethyl]-2-fluorophenyl]methylsulfanyl]-3-fluorophenyl]-3,4-dihydro-2H-pyrrole is sourced from PubChem (CID 158814106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).