(3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[(3-pyrrolidin-2-yl-1,7-naphthyridin-8-yl)amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

C40H37N7O3 — CID 135147942

About (3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[(3-pyrrolidin-2-yl-1,7-naphthyridin-8-yl)amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

(3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[(3-pyrrolidin-2-yl-1,7-naphthyridin-8-yl)amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 135147942) has the molecular formula C40H37N7O3 and a molecular weight of 663.78 g/mol. Its IUPAC name is (3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[(3-pyrrolidin-2-yl-1,7-naphthyridin-8-yl)amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[(3-pyrrolidin-2-yl-1,7-naphthyridin-8-yl)amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 135147942
• Molecular Formula: C40H37N7O3
• Molecular Weight: 663.78 g/mol
• Exact Mass: 663.30
• IUPAC Name: (3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[(3-pyrrolidin-2-yl-1,7-naphthyridin-8-yl)amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
• SMILES: Cc1c(Nc2nccc3cc(C4CCCN4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CC[C@@H](C(=O)O)C4)cc(C#N)c3o2)c1C
• InChI: InChI=1S/C40H37N7O3/c1-23-30(31-7-4-9-33(24(31)2)45-38-36-26(11-14-43-38)18-29(20-44-36)34-10-5-13-42-34)6-3-8-32(23)39-46-35-17-25(16-28(19-41)37(35)50-39)21-47-15-12-27(22-47)40(48)49/h3-4,6-9,11,14,16-18,20,27,34,42H,5,10,12-13,15,21-22H2,1-2H3,(H,43,45)(H,48,49)/t27-,34?/m1/s1
• InChIKey: MDQCCFJQRSCARW-RVLHTLCESA-N
• XLogP: 7.67
• TPSA: 140.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.78
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[(3-pyrrolidin-2-yl-1,7-naphthyridin-8-yl)amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[(3-pyrrolidin-2-yl-1,7-naphthyridin-8-yl)amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (CID 135147942) is (3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[(3-pyrrolidin-2-yl-1,7-naphthyridin-8-yl)amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[(3-pyrrolidin-2-yl-1,7-naphthyridin-8-yl)amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[(3-pyrrolidin-2-yl-1,7-naphthyridin-8-yl)amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is Cc1c(Nc2nccc3cc(C4CCCN4)cnc23)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-[2-methyl-3-[2-methyl-3-[(3-pyrrolidin-2-yl-1,7-naphthyridin-8-yl)amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?

The InChIKey is MDQCCFJQRSCARW-RVLHTLCESA-N. The full InChI is InChI=1S/C40H37N7O3/c1-23-30(31-7-4-9-33(24(31)2)45-38-36-26(11-14-43-38)18-29(20-44-36)34-10-5-13-42-34)6-3-8-32(23)39-46-35-17-25(16-28(19-41)37(35)50-39)21-47-15-12-27(22-47)40(48)49/h3-4,6-9,11,14,16-18,20,27,34,42H,5,10,12-13,15,21-22H2,1-2H3,(H,43,45)(H,48,49)/t27-,34?/m1/s1.

What are the key properties of (3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[(3-pyrrolidin-2-yl-1,7-naphthyridin-8-yl)amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?

(3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[(3-pyrrolidin-2-yl-1,7-naphthyridin-8-yl)amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 663.78 g/mol, XLogP of 7.67, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[(3-pyrrolidin-2-yl-1,7-naphthyridin-8-yl)amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 135147942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).