12-(3,5-difluoro-2-pyridinyl)-N-[5-[[5-[1-[2-[2-ethyl-3-methyl-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-1,2,4-triazol-5-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]pentyl]-4-methyl-8-(methylsulfonylmethyl)-3-oxo-4,12,16-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),5,8,10-pentaene-9-carboxamide

C55H63F2N11O8S2 — CID 162468869

About 12-(3,5-difluoro-2-pyridinyl)-N-[5-[[5-[1-[2-[2-ethyl-3-methyl-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-1,2,4-triazol-5-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]pentyl]-4-methyl-8-(methylsulfonylmethyl)-3-oxo-4,12,16-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),5,8,10-pentaene-9-carboxamide

12-(3,5-difluoro-2-pyridinyl)-N-[5-[[5-[1-[2-[2-ethyl-3-methyl-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-1,2,4-triazol-5-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]pentyl]-4-methyl-8-(methylsulfonylmethyl)-3-oxo-4,12,16-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),5,8,10-pentaene-9-carboxamide (PubChem CID 162468869) has the molecular formula C55H63F2N11O8S2 and a molecular weight of 1108.31 g/mol. Its IUPAC name is 12-(3,5-difluoro-2-pyridinyl)-N-[5-[[5-[1-[2-[2-ethyl-3-methyl-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-1,2,4-triazol-5-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]pentyl]-4-methyl-8-(methylsulfonylmethyl)-3-oxo-4,12,16-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),5,8,10-pentaene-9-carboxamide.

Molecular Properties

• Compound Name: 12-(3,5-difluoro-2-pyridinyl)-N-[5-[[5-[1-[2-[2-ethyl-3-methyl-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-1,2,4-triazol-5-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]pentyl]-4-methyl-8-(methylsulfonylmethyl)-3-oxo-4,12,16-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),5,8,10-pentaene-9-carboxamide
• PubChem CID: 162468869
• Molecular Formula: C55H63F2N11O8S2
• Molecular Weight: 1108.31 g/mol
• Exact Mass: 1107.43
• IUPAC Name: 12-(3,5-difluoro-2-pyridinyl)-N-[5-[[5-[1-[2-[2-ethyl-3-methyl-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-1,2,4-triazol-5-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]pentyl]-4-methyl-8-(methylsulfonylmethyl)-3-oxo-4,12,16-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),5,8,10-pentaene-9-carboxamide
• SMILES: CCN1NC(C2CC(O)CN2C(=O)C(c2cc(OCCCCCNC(=O)C3=C(CS(C)(=O)=O)c4ccn(C)c(=O)c4C4=C5C3=CN(c3ncc(F)cc3F)C5CCN4)no2)C(C)C)=NC1(C)c1ccc(-c2scnc2C)cc1
• InChI: InChI=1S/C55H63F2N11O8S2/c1-8-68-55(5,33-14-12-32(13-15-33)49-31(4)61-29-77-49)62-50(63-68)41-23-35(69)26-67(41)54(72)44(30(2)3)42-24-43(64-76-42)75-21-11-9-10-18-59-52(70)45-37-27-66(51-39(57)22-34(56)25-60-51)40-16-19-58-48(46(37)40)47-36(17-20-65(6)53(47)71)38(45)28-78(7,73)74/h12-15,17,20,22,24-25,27,29-30,35,40-41,44,58,69H,8-11,16,18-19,21,23,26,28H2,1-7H3,(H,59,70)(H,62,63)
• InChIKey: DHIASCWSKOGOHU-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 229.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1108.31
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-(3,5-difluoro-2-pyridinyl)-N-[5-[[5-[1-[2-[2-ethyl-3-methyl-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-1,2,4-triazol-5-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]pentyl]-4-methyl-8-(methylsulfonylmethyl)-3-oxo-4,12,16-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),5,8,10-pentaene-9-carboxamide?

The IUPAC name of 12-(3,5-difluoro-2-pyridinyl)-N-[5-[[5-[1-[2-[2-ethyl-3-methyl-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-1,2,4-triazol-5-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]pentyl]-4-methyl-8-(methylsulfonylmethyl)-3-oxo-4,12,16-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),5,8,10-pentaene-9-carboxamide (CID 162468869) is 12-(3,5-difluoro-2-pyridinyl)-N-[5-[[5-[1-[2-[2-ethyl-3-methyl-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-1,2,4-triazol-5-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]pentyl]-4-methyl-8-(methylsulfonylmethyl)-3-oxo-4,12,16-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),5,8,10-pentaene-9-carboxamide.

What is the SMILES notation for 12-(3,5-difluoro-2-pyridinyl)-N-[5-[[5-[1-[2-[2-ethyl-3-methyl-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-1,2,4-triazol-5-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]pentyl]-4-methyl-8-(methylsulfonylmethyl)-3-oxo-4,12,16-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),5,8,10-pentaene-9-carboxamide?

The canonical SMILES for 12-(3,5-difluoro-2-pyridinyl)-N-[5-[[5-[1-[2-[2-ethyl-3-methyl-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-1,2,4-triazol-5-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]pentyl]-4-methyl-8-(methylsulfonylmethyl)-3-oxo-4,12,16-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),5,8,10-pentaene-9-carboxamide is CCN1NC(C2CC(O)CN2C(=O)C(c2cc(OCCCCCNC(=O)C3=C(CS(C)(=O)=O)c4ccn(C)c(=O)c4C4=C5C3=CN(c3ncc(F)cc3F)C5CCN4)no2)C(C)C)=NC1(C)c1ccc(-c2scnc2C)cc1.

What is the InChIKey of 12-(3,5-difluoro-2-pyridinyl)-N-[5-[[5-[1-[2-[2-ethyl-3-methyl-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-1,2,4-triazol-5-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]pentyl]-4-methyl-8-(methylsulfonylmethyl)-3-oxo-4,12,16-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),5,8,10-pentaene-9-carboxamide?

The InChIKey is DHIASCWSKOGOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H63F2N11O8S2/c1-8-68-55(5,33-14-12-32(13-15-33)49-31(4)61-29-77-49)62-50(63-68)41-23-35(69)26-67(41)54(72)44(30(2)3)42-24-43(64-76-42)75-21-11-9-10-18-59-52(70)45-37-27-66(51-39(57)22-34(56)25-60-51)40-16-19-58-48(46(37)40)47-36(17-20-65(6)53(47)71)38(45)28-78(7,73)74/h12-15,17,20,22,24-25,27,29-30,35,40-41,44,58,69H,8-11,16,18-19,21,23,26,28H2,1-7H3,(H,59,70)(H,62,63).

What are the key properties of 12-(3,5-difluoro-2-pyridinyl)-N-[5-[[5-[1-[2-[2-ethyl-3-methyl-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-1,2,4-triazol-5-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]pentyl]-4-methyl-8-(methylsulfonylmethyl)-3-oxo-4,12,16-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),5,8,10-pentaene-9-carboxamide?

12-(3,5-difluoro-2-pyridinyl)-N-[5-[[5-[1-[2-[2-ethyl-3-methyl-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-1,2,4-triazol-5-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]pentyl]-4-methyl-8-(methylsulfonylmethyl)-3-oxo-4,12,16-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),5,8,10-pentaene-9-carboxamide has a molecular weight of 1108.31 g/mol, XLogP of 5.95, 18 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(3,5-difluoro-2-pyridinyl)-N-[5-[[5-[1-[2-[2-ethyl-3-methyl-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-1,2,4-triazol-5-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]pentyl]-4-methyl-8-(methylsulfonylmethyl)-3-oxo-4,12,16-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),5,8,10-pentaene-9-carboxamide is sourced from PubChem (CID 162468869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).