(3R)-1-[[7-cyano-2-[3-[3-[8-cyano-6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

C40H36N8O4 — CID 135146738

IUPAC(3R)-1-[[7-cyano-2-[3-[3-[8-cyano-6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCc1c(-c2nc3c(C#N)cc(CN4CC[C@@H](O)C4)cn3n2)cccc1-c1cccc(-c2nc3cc(CN4CC[C@@H](C(=O)O)C4)cc(C#N)c3o2)c1C
InChIInChI=1S/C40H36N8O4/c1-23-31(5-3-7-33(23)37-44-38-29(17-42)14-26(20-48(38)45-37)19-47-12-10-30(49)22-47)32-6-4-8-34(24(32)2)39-43-35-15-25(13-28(16-41)36(35)52-39)18-46-11-9-27(21-46)40(50)51/h3-8,13-15,20,27,30,49H,9-12,18-19,21-22H2,1-2H3,(H,50,51)/t27-,30-/m1/s1
InChIKeyPAYORDJNPKOXJV-POURPWNDSA-N
MW692.78 g/mol
LogP5.70
Rot. Bonds8

About (3R)-1-[[7-cyano-2-[3-[3-[8-cyano-6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

(3R)-1-[[7-cyano-2-[3-[3-[8-cyano-6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 135146738) has the molecular formula C40H36N8O4 and a molecular weight of 692.78 g/mol. Its IUPAC name is (3R)-1-[[7-cyano-2-[3-[3-[8-cyano-6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[[7-cyano-2-[3-[3-[8-cyano-6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID135146738
Molecular FormulaC40H36N8O4
Molecular Weight692.78 g/mol
Exact Mass692.29
IUPAC Name(3R)-1-[[7-cyano-2-[3-[3-[8-cyano-6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCc1c(-c2nc3c(C#N)cc(CN4CC[C@@H](O)C4)cn3n2)cccc1-c1cccc(-c2nc3cc(CN4CC[C@@H](C(=O)O)C4)cc(C#N)c3o2)c1C
InChIInChI=1S/C40H36N8O4/c1-23-31(5-3-7-33(23)37-44-38-29(17-42)14-26(20-48(38)45-37)19-47-12-10-30(49)22-47)32-6-4-8-34(24(32)2)39-43-35-15-25(13-28(16-41)36(35)52-39)18-46-11-9-27(21-46)40(50)51/h3-8,13-15,20,27,30,49H,9-12,18-19,21-22H2,1-2H3,(H,50,51)/t27-,30-/m1/s1
InChIKeyPAYORDJNPKOXJV-POURPWNDSA-N
XLogP5.70
TPSA167.81 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500692.78
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (3R)-1-[[7-cyano-2-[3-[3-[8-cyano-6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[7-cyano-2-[3-[3-[8-cyano-6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[[7-cyano-2-[3-[3-[8-cyano-6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (CID 135146738) is (3R)-1-[[7-cyano-2-[3-[3-[8-cyano-6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[[7-cyano-2-[3-[3-[8-cyano-6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[[7-cyano-2-[3-[3-[8-cyano-6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is Cc1c(-c2nc3c(C#N)cc(CN4CC[C@@H](O)C4)cn3n2)cccc1-c1cccc(-c2nc3cc(CN4CC[C@@H](C(=O)O)C4)cc(C#N)c3o2)c1C.
What is the InChIKey of (3R)-1-[[7-cyano-2-[3-[3-[8-cyano-6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is PAYORDJNPKOXJV-POURPWNDSA-N. The full InChI is InChI=1S/C40H36N8O4/c1-23-31(5-3-7-33(23)37-44-38-29(17-42)14-26(20-48(38)45-37)19-47-12-10-30(49)22-47)32-6-4-8-34(24(32)2)39-43-35-15-25(13-28(16-41)36(35)52-39)18-46-11-9-27(21-46)40(50)51/h3-8,13-15,20,27,30,49H,9-12,18-19,21-22H2,1-2H3,(H,50,51)/t27-,30-/m1/s1.
What are the key properties of (3R)-1-[[7-cyano-2-[3-[3-[8-cyano-6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
(3R)-1-[[7-cyano-2-[3-[3-[8-cyano-6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 692.78 g/mol, XLogP of 5.70, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[7-cyano-2-[3-[3-[8-cyano-6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 135146738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).