8-(3,5-difluoro-2-pyridinyl)-15-methyl-N-[11-[[2-[(2S)-2-[(5R)-5-methyl-5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-11-oxoundecyl]-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxamide

C53H60F2N10O7S2 — CID 166968421

About 8-(3,5-difluoro-2-pyridinyl)-15-methyl-N-[11-[[2-[(2S)-2-[(5R)-5-methyl-5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-11-oxoundecyl]-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxamide

8-(3,5-difluoro-2-pyridinyl)-15-methyl-N-[11-[[2-[(2S)-2-[(5R)-5-methyl-5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-11-oxoundecyl]-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxamide (PubChem CID 166968421) has the molecular formula C53H60F2N10O7S2 and a molecular weight of 1051.26 g/mol. Its IUPAC name is 8-(3,5-difluoro-2-pyridinyl)-15-methyl-N-[11-[[2-[(2S)-2-[(5R)-5-methyl-5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-11-oxoundecyl]-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxamide.

Molecular Properties

• Compound Name: 8-(3,5-difluoro-2-pyridinyl)-15-methyl-N-[11-[[2-[(2S)-2-[(5R)-5-methyl-5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-11-oxoundecyl]-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxamide
• PubChem CID: 166968421
• Molecular Formula: C53H60F2N10O7S2
• Molecular Weight: 1051.26 g/mol
• Exact Mass: 1050.41
• IUPAC Name: 8-(3,5-difluoro-2-pyridinyl)-15-methyl-N-[11-[[2-[(2S)-2-[(5R)-5-methyl-5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-11-oxoundecyl]-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@]2(C)N=C([C@@H]3CCCN3C(=O)CNC(=O)CCCCCCCCCCNC(=O)c3cc4c(cc3CS(C)(=O)=O)-c3cn(C)c(=O)c5[nH]cc(c35)CN4c3ncc(F)cc3F)NO2)cc1
• InChI: InChI=1S/C53H60F2N10O7S2/c1-32-48(73-31-60-32)33-16-18-36(19-17-33)53(2)61-49(62-72-53)42-14-13-21-64(42)45(67)27-57-44(66)15-11-9-7-5-6-8-10-12-20-56-51(68)38-24-43-39(22-34(38)30-74(4,70)71)40-29-63(3)52(69)47-46(40)35(25-58-47)28-65(43)50-41(55)23-37(54)26-59-50/h16-19,22-26,29,31,42,58H,5-15,20-21,27-28,30H2,1-4H3,(H,56,68)(H,57,66)(H,61,62)/t42-,53+/m0/s1
• InChIKey: SCVTZIVKJBFWFM-RBQLMSIFSA-N
• XLogP: 7.99
• TPSA: 213.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1051.26
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(3,5-difluoro-2-pyridinyl)-15-methyl-N-[11-[[2-[(2S)-2-[(5R)-5-methyl-5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-11-oxoundecyl]-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxamide?

The IUPAC name of 8-(3,5-difluoro-2-pyridinyl)-15-methyl-N-[11-[[2-[(2S)-2-[(5R)-5-methyl-5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-11-oxoundecyl]-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxamide (CID 166968421) is 8-(3,5-difluoro-2-pyridinyl)-15-methyl-N-[11-[[2-[(2S)-2-[(5R)-5-methyl-5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-11-oxoundecyl]-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxamide.

What is the SMILES notation for 8-(3,5-difluoro-2-pyridinyl)-15-methyl-N-[11-[[2-[(2S)-2-[(5R)-5-methyl-5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-11-oxoundecyl]-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxamide?

The canonical SMILES for 8-(3,5-difluoro-2-pyridinyl)-15-methyl-N-[11-[[2-[(2S)-2-[(5R)-5-methyl-5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-11-oxoundecyl]-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxamide is Cc1ncsc1-c1ccc([C@]2(C)N=C([C@@H]3CCCN3C(=O)CNC(=O)CCCCCCCCCCNC(=O)c3cc4c(cc3CS(C)(=O)=O)-c3cn(C)c(=O)c5[nH]cc(c35)CN4c3ncc(F)cc3F)NO2)cc1.

What is the InChIKey of 8-(3,5-difluoro-2-pyridinyl)-15-methyl-N-[11-[[2-[(2S)-2-[(5R)-5-methyl-5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-11-oxoundecyl]-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxamide?

The InChIKey is SCVTZIVKJBFWFM-RBQLMSIFSA-N. The full InChI is InChI=1S/C53H60F2N10O7S2/c1-32-48(73-31-60-32)33-16-18-36(19-17-33)53(2)61-49(62-72-53)42-14-13-21-64(42)45(67)27-57-44(66)15-11-9-7-5-6-8-10-12-20-56-51(68)38-24-43-39(22-34(38)30-74(4,70)71)40-29-63(3)52(69)47-46(40)35(25-58-47)28-65(43)50-41(55)23-37(54)26-59-50/h16-19,22-26,29,31,42,58H,5-15,20-21,27-28,30H2,1-4H3,(H,56,68)(H,57,66)(H,61,62)/t42-,53+/m0/s1.

What are the key properties of 8-(3,5-difluoro-2-pyridinyl)-15-methyl-N-[11-[[2-[(2S)-2-[(5R)-5-methyl-5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-11-oxoundecyl]-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxamide?

8-(3,5-difluoro-2-pyridinyl)-15-methyl-N-[11-[[2-[(2S)-2-[(5R)-5-methyl-5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-11-oxoundecyl]-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxamide has a molecular weight of 1051.26 g/mol, XLogP of 7.99, 20 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3,5-difluoro-2-pyridinyl)-15-methyl-N-[11-[[2-[(2S)-2-[(5R)-5-methyl-5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-11-oxoundecyl]-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxamide is sourced from PubChem (CID 166968421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).