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

C42H39F4N5O6 — CID 175162334

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

(2S)-1-[[2-[5-(2-cyanophenyl)-1-[6-(difluoromethoxy)-5-[(3,3-dimethylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-6-methylcyclohexa-2,4-dien-1-yl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 175162334) has the molecular formula C42H39F4N5O6 and a molecular weight of 785.80 g/mol. Its IUPAC name is (2S)-1-[[2-[5-(2-cyanophenyl)-1-[6-(difluoromethoxy)-5-[(3,3-dimethylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-6-methylcyclohexa-2,4-dien-1-yl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[[2-[5-(2-cyanophenyl)-1-[6-(difluoromethoxy)-5-[(3,3-dimethylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-6-methylcyclohexa-2,4-dien-1-yl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 175162334
• Molecular Formula: C42H39F4N5O6
• Molecular Weight: 785.80 g/mol
• Exact Mass: 785.28
• IUPAC Name: (2S)-1-[[2-[5-(2-cyanophenyl)-1-[6-(difluoromethoxy)-5-[(3,3-dimethylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-6-methylcyclohexa-2,4-dien-1-yl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
• SMILES: CC1C(c2ccccc2C#N)=CC=CC1(c1nc2cc(CN3CC(C)(C)C3)c(OC(F)F)cc2o1)c1nc2cc(CN3CCC[C@H]3C(=O)O)c(OC(F)F)cc2o1
• InChI: InChI=1S/C42H39F4N5O6/c1-23-27(28-9-5-4-8-24(28)18-47)10-6-12-42(23,37-48-29-14-25(19-50-21-41(2,3)22-50)32(56-39(43)44)16-34(29)54-37)38-49-30-15-26(20-51-13-7-11-31(51)36(52)53)33(57-40(45)46)17-35(30)55-38/h4-6,8-10,12,14-17,23,31,39-40H,7,11,13,19-22H2,1-3H3,(H,52,53)/t23?,31-,42?/m0/s1
• InChIKey: JCUXYKSKXACXLP-KVXIJSQPSA-N
• XLogP: 8.51
• 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	8.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (2S)-1-[[2-[5-(2-cyanophenyl)-1-[6-(difluoromethoxy)-5-[(3,3-dimethylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-6-methylcyclohexa-2,4-dien-1-yl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (CID 175162334) is (2S)-1-[[2-[5-(2-cyanophenyl)-1-[6-(difluoromethoxy)-5-[(3,3-dimethylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-6-methylcyclohexa-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-[5-(2-cyanophenyl)-1-[6-(difluoromethoxy)-5-[(3,3-dimethylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-6-methylcyclohexa-2,4-dien-1-yl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[[2-[5-(2-cyanophenyl)-1-[6-(difluoromethoxy)-5-[(3,3-dimethylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-6-methylcyclohexa-2,4-dien-1-yl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is CC1C(c2ccccc2C#N)=CC=CC1(c1nc2cc(CN3CC(C)(C)C3)c(OC(F)F)cc2o1)c1nc2cc(CN3CCC[C@H]3C(=O)O)c(OC(F)F)cc2o1.

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

The InChIKey is JCUXYKSKXACXLP-KVXIJSQPSA-N. The full InChI is InChI=1S/C42H39F4N5O6/c1-23-27(28-9-5-4-8-24(28)18-47)10-6-12-42(23,37-48-29-14-25(19-50-21-41(2,3)22-50)32(56-39(43)44)16-34(29)54-37)38-49-30-15-26(20-51-13-7-11-31(51)36(52)53)33(57-40(45)46)17-35(30)55-38/h4-6,8-10,12,14-17,23,31,39-40H,7,11,13,19-22H2,1-3H3,(H,52,53)/t23?,31-,42?/m0/s1.

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

(2S)-1-[[2-[5-(2-cyanophenyl)-1-[6-(difluoromethoxy)-5-[(3,3-dimethylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-6-methylcyclohexa-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 8.51, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[2-[5-(2-cyanophenyl)-1-[6-(difluoromethoxy)-5-[(3,3-dimethylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-6-methylcyclohexa-2,4-dien-1-yl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 175162334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).