5-[5-[3-[(6aS)-1-(2,6-difluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine-2-carboxamide

C24H27F2N7OS — CID 126566294

About 5-[5-[3-[(6aS)-1-(2,6-difluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine-2-carboxamide

5-[5-[3-[(6aS)-1-(2,6-difluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine-2-carboxamide (PubChem CID 126566294) has the molecular formula C24H27F2N7OS and a molecular weight of 499.59 g/mol. Its IUPAC name is 5-[5-[3-[(6aS)-1-(2,6-difluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[5-[3-[(6aS)-1-(2,6-difluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine-2-carboxamide
• PubChem CID: 126566294
• Molecular Formula: C24H27F2N7OS
• Molecular Weight: 499.59 g/mol
• Exact Mass: 499.20
• IUPAC Name: 5-[5-[3-[(6aS)-1-(2,6-difluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine-2-carboxamide
• SMILES: Cn1c(SCCCN2CC3CCN(c4c(F)cccc4F)[C@@H]3C2)nnc1-c1ccc(C(N)=O)nc1
• InChI: InChI=1S/C24H27F2N7OS/c1-31-23(15-6-7-19(22(27)34)28-12-15)29-30-24(31)35-11-3-9-32-13-16-8-10-33(20(16)14-32)21-17(25)4-2-5-18(21)26/h2,4-7,12,16,20H,3,8-11,13-14H2,1H3,(H2,27,34)/t16?,20-/m1/s1
• InChIKey: DVRLZAJGBLYQFK-OTOKDRCRSA-N
• XLogP: 2.95
• TPSA: 93.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.59
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-[3-[(6aS)-1-(2,6-difluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine-2-carboxamide?

The IUPAC name of 5-[5-[3-[(6aS)-1-(2,6-difluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine-2-carboxamide (CID 126566294) is 5-[5-[3-[(6aS)-1-(2,6-difluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine-2-carboxamide.

What is the SMILES notation for 5-[5-[3-[(6aS)-1-(2,6-difluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine-2-carboxamide?

The canonical SMILES for 5-[5-[3-[(6aS)-1-(2,6-difluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine-2-carboxamide is Cn1c(SCCCN2CC3CCN(c4c(F)cccc4F)[C@@H]3C2)nnc1-c1ccc(C(N)=O)nc1.

What is the InChIKey of 5-[5-[3-[(6aS)-1-(2,6-difluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine-2-carboxamide?

The InChIKey is DVRLZAJGBLYQFK-OTOKDRCRSA-N. The full InChI is InChI=1S/C24H27F2N7OS/c1-31-23(15-6-7-19(22(27)34)28-12-15)29-30-24(31)35-11-3-9-32-13-16-8-10-33(20(16)14-32)21-17(25)4-2-5-18(21)26/h2,4-7,12,16,20H,3,8-11,13-14H2,1H3,(H2,27,34)/t16?,20-/m1/s1.

What are the key properties of 5-[5-[3-[(6aS)-1-(2,6-difluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine-2-carboxamide?

5-[5-[3-[(6aS)-1-(2,6-difluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine-2-carboxamide has a molecular weight of 499.59 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[3-[(6aS)-1-(2,6-difluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine-2-carboxamide is sourced from PubChem (CID 126566294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).