(2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6,7-difluoro-1-methyl-5-(pyrrolidin-1-ylmethyl)benzimidazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid

C41H39F4N5O4 — CID 155038574

IUPAC(2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6,7-difluoro-1-methyl-5-(pyrrolidin-1-ylmethyl)benzimidazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCc1c(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)cccc1-c1cccc(-c2nc3cc(CN4CCCC4)c(F)c(F)c3n2C)c1C
InChIInChI=1S/C41H39F4N5O4/c1-22-26(9-6-11-28(22)38-46-31-18-25(20-49-14-4-5-15-49)35(42)36(43)37(31)48(38)3)27-10-7-12-29(23(27)2)39-47-30-17-24(21-50-16-8-13-32(50)40(51)52)33(54-41(44)45)19-34(30)53-39/h6-7,9-12,17-19,32,41H,4-5,8,13-16,20-21H2,1-3H3,(H,51,52)/t32-/m0/s1
InChIKeyGCVOPHAPKVFXFC-YTTGMZPUSA-N
MW741.79 g/mol
LogP8.86
Rot. Bonds10

About (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6,7-difluoro-1-methyl-5-(pyrrolidin-1-ylmethyl)benzimidazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid

(2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6,7-difluoro-1-methyl-5-(pyrrolidin-1-ylmethyl)benzimidazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 155038574) has the molecular formula C41H39F4N5O4 and a molecular weight of 741.79 g/mol. Its IUPAC name is (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6,7-difluoro-1-methyl-5-(pyrrolidin-1-ylmethyl)benzimidazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6,7-difluoro-1-methyl-5-(pyrrolidin-1-ylmethyl)benzimidazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID155038574
Molecular FormulaC41H39F4N5O4
Molecular Weight741.79 g/mol
Exact Mass741.29
IUPAC Name(2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6,7-difluoro-1-methyl-5-(pyrrolidin-1-ylmethyl)benzimidazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCc1c(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)cccc1-c1cccc(-c2nc3cc(CN4CCCC4)c(F)c(F)c3n2C)c1C
InChIInChI=1S/C41H39F4N5O4/c1-22-26(9-6-11-28(22)38-46-31-18-25(20-49-14-4-5-15-49)35(42)36(43)37(31)48(38)3)27-10-7-12-29(23(27)2)39-47-30-17-24(21-50-16-8-13-32(50)40(51)52)33(54-41(44)45)19-34(30)53-39/h6-7,9-12,17-19,32,41H,4-5,8,13-16,20-21H2,1-3H3,(H,51,52)/t32-/m0/s1
InChIKeyGCVOPHAPKVFXFC-YTTGMZPUSA-N
XLogP8.86
TPSA96.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.79
LogP ≤ 58.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6,7-difluoro-1-methyl-5-(pyrrolidin-1-ylmethyl)benzimidazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6,7-difluoro-1-methyl-5-(pyrrolidin-1-ylmethyl)benzimidazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6,7-difluoro-1-methyl-5-(pyrrolidin-1-ylmethyl)benzimidazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (CID 155038574) is (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6,7-difluoro-1-methyl-5-(pyrrolidin-1-ylmethyl)benzimidazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6,7-difluoro-1-methyl-5-(pyrrolidin-1-ylmethyl)benzimidazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6,7-difluoro-1-methyl-5-(pyrrolidin-1-ylmethyl)benzimidazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is Cc1c(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)cccc1-c1cccc(-c2nc3cc(CN4CCCC4)c(F)c(F)c3n2C)c1C.
What is the InChIKey of (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6,7-difluoro-1-methyl-5-(pyrrolidin-1-ylmethyl)benzimidazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is GCVOPHAPKVFXFC-YTTGMZPUSA-N. The full InChI is InChI=1S/C41H39F4N5O4/c1-22-26(9-6-11-28(22)38-46-31-18-25(20-49-14-4-5-15-49)35(42)36(43)37(31)48(38)3)27-10-7-12-29(23(27)2)39-47-30-17-24(21-50-16-8-13-32(50)40(51)52)33(54-41(44)45)19-34(30)53-39/h6-7,9-12,17-19,32,41H,4-5,8,13-16,20-21H2,1-3H3,(H,51,52)/t32-/m0/s1.
What are the key properties of (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6,7-difluoro-1-methyl-5-(pyrrolidin-1-ylmethyl)benzimidazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6,7-difluoro-1-methyl-5-(pyrrolidin-1-ylmethyl)benzimidazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 741.79 g/mol, XLogP of 8.86, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6,7-difluoro-1-methyl-5-(pyrrolidin-1-ylmethyl)benzimidazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 155038574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).