(2S)-1-[[2-[3-[3-[4-cyano-6-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid

C41H38F2N6O4 — CID 155038511

IUPAC(2S)-1-[[2-[3-[3-[4-cyano-6-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCc1c(-c2nc3c(C#N)cc(CN4CCCC4)cc3[nH]2)cccc1-c1cccc(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)c1C
InChIInChI=1S/C41H38F2N6O4/c1-23-28(8-5-10-30(23)38-45-33-17-25(21-48-13-3-4-14-48)16-26(20-44)37(33)47-38)29-9-6-11-31(24(29)2)39-46-32-18-27(22-49-15-7-12-34(49)40(50)51)35(53-41(42)43)19-36(32)52-39/h5-6,8-11,16-19,34,41H,3-4,7,12-15,21-22H2,1-2H3,(H,45,47)(H,50,51)/t34-/m0/s1
InChIKeyBQGDDAHWQDNSJM-UMSFTDKQSA-N
MW716.79 g/mol
LogP8.44
Rot. Bonds10

About (2S)-1-[[2-[3-[3-[4-cyano-6-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid

(2S)-1-[[2-[3-[3-[4-cyano-6-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 155038511) has the molecular formula C41H38F2N6O4 and a molecular weight of 716.79 g/mol. Its IUPAC name is (2S)-1-[[2-[3-[3-[4-cyano-6-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[2-[3-[3-[4-cyano-6-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID155038511
Molecular FormulaC41H38F2N6O4
Molecular Weight716.79 g/mol
Exact Mass716.29
IUPAC Name(2S)-1-[[2-[3-[3-[4-cyano-6-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCc1c(-c2nc3c(C#N)cc(CN4CCCC4)cc3[nH]2)cccc1-c1cccc(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)c1C
InChIInChI=1S/C41H38F2N6O4/c1-23-28(8-5-10-30(23)38-45-33-17-25(21-48-13-3-4-14-48)16-26(20-44)37(33)47-38)29-9-6-11-31(24(29)2)39-46-32-18-27(22-49-15-7-12-34(49)40(50)51)35(53-41(42)43)19-36(32)52-39/h5-6,8-11,16-19,34,41H,3-4,7,12-15,21-22H2,1-2H3,(H,45,47)(H,50,51)/t34-/m0/s1
InChIKeyBQGDDAHWQDNSJM-UMSFTDKQSA-N
XLogP8.44
TPSA131.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.79
LogP ≤ 58.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-1-[[2-[3-[3-[4-cyano-6-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-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-[[2-[3-[3-[4-cyano-6-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[2-[3-[3-[4-cyano-6-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (CID 155038511) is (2S)-1-[[2-[3-[3-[4-cyano-6-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[2-[3-[3-[4-cyano-6-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[2-[3-[3-[4-cyano-6-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is Cc1c(-c2nc3c(C#N)cc(CN4CCCC4)cc3[nH]2)cccc1-c1cccc(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)c1C.
What is the InChIKey of (2S)-1-[[2-[3-[3-[4-cyano-6-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is BQGDDAHWQDNSJM-UMSFTDKQSA-N. The full InChI is InChI=1S/C41H38F2N6O4/c1-23-28(8-5-10-30(23)38-45-33-17-25(21-48-13-3-4-14-48)16-26(20-44)37(33)47-38)29-9-6-11-31(24(29)2)39-46-32-18-27(22-49-15-7-12-34(49)40(50)51)35(53-41(42)43)19-36(32)52-39/h5-6,8-11,16-19,34,41H,3-4,7,12-15,21-22H2,1-2H3,(H,45,47)(H,50,51)/t34-/m0/s1.
What are the key properties of (2S)-1-[[2-[3-[3-[4-cyano-6-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[[2-[3-[3-[4-cyano-6-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 716.79 g/mol, XLogP of 8.44, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[2-[3-[3-[4-cyano-6-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 155038511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).