(2S)-1-[[2-[6-chloro-5-(2-chlorophenyl)-1-[7-cyano-5-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]cyclohexa-2,4-dien-1-yl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid

C40H35Cl2F2N5O5 — CID 175409594

About (2S)-1-[[2-[6-chloro-5-(2-chlorophenyl)-1-[7-cyano-5-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]cyclohexa-2,4-dien-1-yl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid

(2S)-1-[[2-[6-chloro-5-(2-chlorophenyl)-1-[7-cyano-5-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]cyclohexa-2,4-dien-1-yl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 175409594) has the molecular formula C40H35Cl2F2N5O5 and a molecular weight of 774.65 g/mol. Its IUPAC name is (2S)-1-[[2-[6-chloro-5-(2-chlorophenyl)-1-[7-cyano-5-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]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-chloro-5-(2-chlorophenyl)-1-[7-cyano-5-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]cyclohexa-2,4-dien-1-yl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 175409594
• Molecular Formula: C40H35Cl2F2N5O5
• Molecular Weight: 774.65 g/mol
• Exact Mass: 773.20
• IUPAC Name: (2S)-1-[[2-[6-chloro-5-(2-chlorophenyl)-1-[7-cyano-5-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]cyclohexa-2,4-dien-1-yl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
• SMILES: C[C@H]1CCN(Cc2cc(C#N)c3oc(C4(c5nc6cc(CN7CCC[C@H]7C(=O)O)c(OC(F)F)cc6o5)C=CC=C(c5ccccc5Cl)C4Cl)nc3c2)C1
• InChI: InChI=1S/C40H35Cl2F2N5O5/c1-22-10-13-48(19-22)20-23-14-24(18-45)34-30(15-23)47-38(54-34)40(11-4-7-27(35(40)42)26-6-2-3-8-28(26)41)37-46-29-16-25(21-49-12-5-9-31(49)36(50)51)32(53-39(43)44)17-33(29)52-37/h2-4,6-8,11,14-17,22,31,35,39H,5,9-10,12-13,19-21H2,1H3,(H,50,51)/t22-,31-,35?,40?/m0/s1
• InChIKey: GKMGFWSJHFKOKE-ZFJKEEIVSA-N
• XLogP: 8.53
• TPSA: 128.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.65
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[2-[6-chloro-5-(2-chlorophenyl)-1-[7-cyano-5-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]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-chloro-5-(2-chlorophenyl)-1-[7-cyano-5-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]cyclohexa-2,4-dien-1-yl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (CID 175409594) is (2S)-1-[[2-[6-chloro-5-(2-chlorophenyl)-1-[7-cyano-5-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]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-chloro-5-(2-chlorophenyl)-1-[7-cyano-5-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]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-chloro-5-(2-chlorophenyl)-1-[7-cyano-5-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]cyclohexa-2,4-dien-1-yl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is C[C@H]1CCN(Cc2cc(C#N)c3oc(C4(c5nc6cc(CN7CCC[C@H]7C(=O)O)c(OC(F)F)cc6o5)C=CC=C(c5ccccc5Cl)C4Cl)nc3c2)C1.

What is the InChIKey of (2S)-1-[[2-[6-chloro-5-(2-chlorophenyl)-1-[7-cyano-5-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]cyclohexa-2,4-dien-1-yl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?

The InChIKey is GKMGFWSJHFKOKE-ZFJKEEIVSA-N. The full InChI is InChI=1S/C40H35Cl2F2N5O5/c1-22-10-13-48(19-22)20-23-14-24(18-45)34-30(15-23)47-38(54-34)40(11-4-7-27(35(40)42)26-6-2-3-8-28(26)41)37-46-29-16-25(21-49-12-5-9-31(49)36(50)51)32(53-39(43)44)17-33(29)52-37/h2-4,6-8,11,14-17,22,31,35,39H,5,9-10,12-13,19-21H2,1H3,(H,50,51)/t22-,31-,35?,40?/m0/s1.

What are the key properties of (2S)-1-[[2-[6-chloro-5-(2-chlorophenyl)-1-[7-cyano-5-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]cyclohexa-2,4-dien-1-yl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[[2-[6-chloro-5-(2-chlorophenyl)-1-[7-cyano-5-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]cyclohexa-2,4-dien-1-yl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 774.65 g/mol, XLogP of 8.53, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[2-[6-chloro-5-(2-chlorophenyl)-1-[7-cyano-5-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]cyclohexa-2,4-dien-1-yl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 175409594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).