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

C39H36ClN7O4 — CID 135146750

IUPAC(3R)-1-[[2-[3-[3-[8-chloro-6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-methylphenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCc1c(-c2nc3c(Cl)cc(CN4CC[C@@H](O)C4)cn3n2)cccc1-c1cccc(-c2nc3cc(CN4CC[C@@H](C(=O)O)C4)cc(C#N)c3o2)c1C
InChIInChI=1S/C39H36ClN7O4/c1-22-29(5-3-7-31(22)36-43-37-33(40)14-25(19-47(37)44-36)18-46-12-10-28(48)21-46)30-6-4-8-32(23(30)2)38-42-34-15-24(13-27(16-41)35(34)51-38)17-45-11-9-26(20-45)39(49)50/h3-8,13-15,19,26,28,48H,9-12,17-18,20-21H2,1-2H3,(H,49,50)/t26-,28-/m1/s1
InChIKeyAYSUPPQHHLHSKR-IXCJQBJRSA-N
MW702.22 g/mol
LogP6.49
Rot. Bonds8

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

(3R)-1-[[2-[3-[3-[8-chloro-6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-methylphenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 135146750) has the molecular formula C39H36ClN7O4 and a molecular weight of 702.22 g/mol. Its IUPAC name is (3R)-1-[[2-[3-[3-[8-chloro-6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-methylphenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[[2-[3-[3-[8-chloro-6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-methylphenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID135146750
Molecular FormulaC39H36ClN7O4
Molecular Weight702.22 g/mol
Exact Mass701.25
IUPAC Name(3R)-1-[[2-[3-[3-[8-chloro-6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-methylphenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCc1c(-c2nc3c(Cl)cc(CN4CC[C@@H](O)C4)cn3n2)cccc1-c1cccc(-c2nc3cc(CN4CC[C@@H](C(=O)O)C4)cc(C#N)c3o2)c1C
InChIInChI=1S/C39H36ClN7O4/c1-22-29(5-3-7-31(22)36-43-37-33(40)14-25(19-47(37)44-36)18-46-12-10-28(48)21-46)30-6-4-8-32(23(30)2)38-42-34-15-24(13-27(16-41)35(34)51-38)17-45-11-9-26(20-45)39(49)50/h3-8,13-15,19,26,28,48H,9-12,17-18,20-21H2,1-2H3,(H,49,50)/t26-,28-/m1/s1
InChIKeyAYSUPPQHHLHSKR-IXCJQBJRSA-N
XLogP6.49
TPSA144.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.22
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[2-[3-[3-[8-chloro-6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-methylphenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[[2-[3-[3-[8-chloro-6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-methylphenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (CID 135146750) is (3R)-1-[[2-[3-[3-[8-chloro-6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-methylphenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[[2-[3-[3-[8-chloro-6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-methylphenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[[2-[3-[3-[8-chloro-6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-methylphenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is Cc1c(-c2nc3c(Cl)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-[[2-[3-[3-[8-chloro-6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-methylphenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is AYSUPPQHHLHSKR-IXCJQBJRSA-N. The full InChI is InChI=1S/C39H36ClN7O4/c1-22-29(5-3-7-31(22)36-43-37-33(40)14-25(19-47(37)44-36)18-46-12-10-28(48)21-46)30-6-4-8-32(23(30)2)38-42-34-15-24(13-27(16-41)35(34)51-38)17-45-11-9-26(20-45)39(49)50/h3-8,13-15,19,26,28,48H,9-12,17-18,20-21H2,1-2H3,(H,49,50)/t26-,28-/m1/s1.
What are the key properties of (3R)-1-[[2-[3-[3-[8-chloro-6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-methylphenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
(3R)-1-[[2-[3-[3-[8-chloro-6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-methylphenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 702.22 g/mol, XLogP of 6.49, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[2-[3-[3-[8-chloro-6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-methylphenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 135146750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).