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

C40H40F2N4O4 — CID 156788255

IUPAC(2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[4-ethenyl-5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESC=Cc1cc(-c2cccc(-c3cccc(-c4nc5cc(CN6CCC[C@H]6C(=O)O)c(OC(F)F)cc5o4)c3C)c2C)ncc1CN1CCCC1
InChIInChI=1S/C40H40F2N4O4/c1-4-26-18-33(43-21-28(26)22-45-15-5-6-16-45)31-12-7-10-29(24(31)2)30-11-8-13-32(25(30)3)38-44-34-19-27(23-46-17-9-14-35(46)39(47)48)36(50-40(41)42)20-37(34)49-38/h4,7-8,10-13,18-21,35,40H,1,5-6,9,14-17,22-23H2,2-3H3,(H,47,48)/t35-/m0/s1
InChIKeyWMYNGWVHKDPNBY-DHUJRADRSA-N
MW678.78 g/mol
LogP8.73
Rot. Bonds11

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

(2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[4-ethenyl-5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 156788255) has the molecular formula C40H40F2N4O4 and a molecular weight of 678.78 g/mol. Its IUPAC name is (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[4-ethenyl-5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-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-[4-ethenyl-5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID156788255
Molecular FormulaC40H40F2N4O4
Molecular Weight678.78 g/mol
Exact Mass678.30
IUPAC Name(2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[4-ethenyl-5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESC=Cc1cc(-c2cccc(-c3cccc(-c4nc5cc(CN6CCC[C@H]6C(=O)O)c(OC(F)F)cc5o4)c3C)c2C)ncc1CN1CCCC1
InChIInChI=1S/C40H40F2N4O4/c1-4-26-18-33(43-21-28(26)22-45-15-5-6-16-45)31-12-7-10-29(24(31)2)30-11-8-13-32(25(30)3)38-44-34-19-27(23-46-17-9-14-35(46)39(47)48)36(50-40(41)42)20-37(34)49-38/h4,7-8,10-13,18-21,35,40H,1,5-6,9,14-17,22-23H2,2-3H3,(H,47,48)/t35-/m0/s1
InChIKeyWMYNGWVHKDPNBY-DHUJRADRSA-N
XLogP8.73
TPSA91.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.78
LogP ≤ 58.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[4-ethenyl-5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-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-[4-ethenyl-5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (CID 156788255) is (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[4-ethenyl-5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-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-[4-ethenyl-5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-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-[4-ethenyl-5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is C=Cc1cc(-c2cccc(-c3cccc(-c4nc5cc(CN6CCC[C@H]6C(=O)O)c(OC(F)F)cc5o4)c3C)c2C)ncc1CN1CCCC1.
What is the InChIKey of (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[4-ethenyl-5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is WMYNGWVHKDPNBY-DHUJRADRSA-N. The full InChI is InChI=1S/C40H40F2N4O4/c1-4-26-18-33(43-21-28(26)22-45-15-5-6-16-45)31-12-7-10-29(24(31)2)30-11-8-13-32(25(30)3)38-44-34-19-27(23-46-17-9-14-35(46)39(47)48)36(50-40(41)42)20-37(34)49-38/h4,7-8,10-13,18-21,35,40H,1,5-6,9,14-17,22-23H2,2-3H3,(H,47,48)/t35-/m0/s1.
What are the key properties of (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[4-ethenyl-5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[4-ethenyl-5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 678.78 g/mol, XLogP of 8.73, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[4-ethenyl-5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 156788255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).