(2S)-1-[[2-[6-cyano-1-[6-(difluoromethoxy)-5-[(3,3-dimethylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid

C42H39F4N5O6 — CID 175159870

About (2S)-1-[[2-[6-cyano-1-[6-(difluoromethoxy)-5-[(3,3-dimethylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid

(2S)-1-[[2-[6-cyano-1-[6-(difluoromethoxy)-5-[(3,3-dimethylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 175159870) has the molecular formula C42H39F4N5O6 and a molecular weight of 785.80 g/mol. Its IUPAC name is (2S)-1-[[2-[6-cyano-1-[6-(difluoromethoxy)-5-[(3,3-dimethylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[[2-[6-cyano-1-[6-(difluoromethoxy)-5-[(3,3-dimethylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 175159870
• Molecular Formula: C42H39F4N5O6
• Molecular Weight: 785.80 g/mol
• Exact Mass: 785.28
• IUPAC Name: (2S)-1-[[2-[6-cyano-1-[6-(difluoromethoxy)-5-[(3,3-dimethylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
• SMILES: Cc1ccccc1C1=CC=CC(c2nc3cc(CN4CC(C)(C)C4)c(OC(F)F)cc3o2)(c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)C1C#N
• InChI: InChI=1S/C42H39F4N5O6/c1-23-8-4-5-9-26(23)27-10-6-12-42(28(27)18-47,37-48-29-14-24(19-50-21-41(2,3)22-50)32(56-39(43)44)16-34(29)54-37)38-49-30-15-25(20-51-13-7-11-31(51)36(52)53)33(57-40(45)46)17-35(30)55-38/h4-6,8-10,12,14-17,28,31,39-40H,7,11,13,19-22H2,1-3H3,(H,52,53)/t28?,31-,42?/m0/s1
• InChIKey: ZSVRJKLLBLIAIA-CNOHOIMZSA-N
• XLogP: 8.45
• TPSA: 138.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.80
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[2-[6-cyano-1-[6-(difluoromethoxy)-5-[(3,3-dimethylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[[2-[6-cyano-1-[6-(difluoromethoxy)-5-[(3,3-dimethylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (CID 175159870) is (2S)-1-[[2-[6-cyano-1-[6-(difluoromethoxy)-5-[(3,3-dimethylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[[2-[6-cyano-1-[6-(difluoromethoxy)-5-[(3,3-dimethylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[[2-[6-cyano-1-[6-(difluoromethoxy)-5-[(3,3-dimethylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is Cc1ccccc1C1=CC=CC(c2nc3cc(CN4CC(C)(C)C4)c(OC(F)F)cc3o2)(c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)C1C#N.

What is the InChIKey of (2S)-1-[[2-[6-cyano-1-[6-(difluoromethoxy)-5-[(3,3-dimethylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?

The InChIKey is ZSVRJKLLBLIAIA-CNOHOIMZSA-N. The full InChI is InChI=1S/C42H39F4N5O6/c1-23-8-4-5-9-26(23)27-10-6-12-42(28(27)18-47,37-48-29-14-24(19-50-21-41(2,3)22-50)32(56-39(43)44)16-34(29)54-37)38-49-30-15-25(20-51-13-7-11-31(51)36(52)53)33(57-40(45)46)17-35(30)55-38/h4-6,8-10,12,14-17,28,31,39-40H,7,11,13,19-22H2,1-3H3,(H,52,53)/t28?,31-,42?/m0/s1.

What are the key properties of (2S)-1-[[2-[6-cyano-1-[6-(difluoromethoxy)-5-[(3,3-dimethylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[[2-[6-cyano-1-[6-(difluoromethoxy)-5-[(3,3-dimethylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 785.80 g/mol, XLogP of 8.45, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[2-[6-cyano-1-[6-(difluoromethoxy)-5-[(3,3-dimethylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 175159870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).