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

C41H38N6O3 — CID 148770760

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

(3R)-1-[[7-cyano-2-[3-[3-[(3-cyclopentyl-1,7-naphthyridin-8-yl)amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 148770760) has the molecular formula C41H38N6O3 and a molecular weight of 662.79 g/mol. Its IUPAC name is (3R)-1-[[7-cyano-2-[3-[3-[(3-cyclopentyl-1,7-naphthyridin-8-yl)amino]-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-[(3-cyclopentyl-1,7-naphthyridin-8-yl)amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 148770760
• Molecular Formula: C41H38N6O3
• Molecular Weight: 662.79 g/mol
• Exact Mass: 662.30
• IUPAC Name: (3R)-1-[[7-cyano-2-[3-[3-[(3-cyclopentyl-1,7-naphthyridin-8-yl)amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
• SMILES: Cc1c(Nc2nccc3cc(C4CCCC4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CC[C@@H](C(=O)O)C4)cc(C#N)c3o2)c1C
• InChI: InChI=1S/C41H38N6O3/c1-24-32(33-10-6-12-35(25(33)2)45-39-37-28(13-15-43-39)19-31(21-44-37)27-7-3-4-8-27)9-5-11-34(24)40-46-36-18-26(17-30(20-42)38(36)50-40)22-47-16-14-29(23-47)41(48)49/h5-6,9-13,15,17-19,21,27,29H,3-4,7-8,14,16,22-23H2,1-2H3,(H,43,45)(H,48,49)/t29-/m1/s1
• InChIKey: OIIWVQNYVKVYFA-GDLZYMKVSA-N
• XLogP: 8.90
• TPSA: 128.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.79
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[7-cyano-2-[3-[3-[(3-cyclopentyl-1,7-naphthyridin-8-yl)amino]-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-[(3-cyclopentyl-1,7-naphthyridin-8-yl)amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (CID 148770760) is (3R)-1-[[7-cyano-2-[3-[3-[(3-cyclopentyl-1,7-naphthyridin-8-yl)amino]-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-[(3-cyclopentyl-1,7-naphthyridin-8-yl)amino]-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-[(3-cyclopentyl-1,7-naphthyridin-8-yl)amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is Cc1c(Nc2nccc3cc(C4CCCC4)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-[3-[3-[(3-cyclopentyl-1,7-naphthyridin-8-yl)amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?

The InChIKey is OIIWVQNYVKVYFA-GDLZYMKVSA-N. The full InChI is InChI=1S/C41H38N6O3/c1-24-32(33-10-6-12-35(25(33)2)45-39-37-28(13-15-43-39)19-31(21-44-37)27-7-3-4-8-27)9-5-11-34(24)40-46-36-18-26(17-30(20-42)38(36)50-40)22-47-16-14-29(23-47)41(48)49/h5-6,9-13,15,17-19,21,27,29H,3-4,7-8,14,16,22-23H2,1-2H3,(H,43,45)(H,48,49)/t29-/m1/s1.

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

(3R)-1-[[7-cyano-2-[3-[3-[(3-cyclopentyl-1,7-naphthyridin-8-yl)amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 662.79 g/mol, XLogP of 8.90, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[[7-cyano-2-[3-[3-[(3-cyclopentyl-1,7-naphthyridin-8-yl)amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 148770760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).