(3R)-1-[[6-(difluoromethoxy)-2-[3-[3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

C41H40F2N6O5 — CID 156788302

About (3R)-1-[[6-(difluoromethoxy)-2-[3-[3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

(3R)-1-[[6-(difluoromethoxy)-2-[3-[3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 156788302) has the molecular formula C41H40F2N6O5 and a molecular weight of 734.80 g/mol. Its IUPAC name is (3R)-1-[[6-(difluoromethoxy)-2-[3-[3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-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-[[6-(difluoromethoxy)-2-[3-[3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 156788302
• Molecular Formula: C41H40F2N6O5
• Molecular Weight: 734.80 g/mol
• Exact Mass: 734.30
• IUPAC Name: (3R)-1-[[6-(difluoromethoxy)-2-[3-[3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
• SMILES: Cc1c(Nc2nccc3cc(CN4CCC(O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CC[C@@H](C(=O)O)C4)c(OC(F)F)cc3o2)c1C
• InChI: InChI=1S/C41H40F2N6O5/c1-23-30(31-6-4-8-33(24(31)2)46-38-37-26(9-12-44-38)15-25(18-45-37)19-48-14-11-29(50)22-48)5-3-7-32(23)39-47-34-16-28(21-49-13-10-27(20-49)40(51)52)35(54-41(42)43)17-36(34)53-39/h3-9,12,15-18,27,29,41,50H,10-11,13-14,19-22H2,1-2H3,(H,44,46)(H,51,52)/t27-,29?/m1/s1
• InChIKey: VPMCOZSVNDWVLY-SCBLGKRXSA-N
• XLogP: 7.54
• TPSA: 137.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.80
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[6-(difluoromethoxy)-2-[3-[3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-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-[[6-(difluoromethoxy)-2-[3-[3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (CID 156788302) is (3R)-1-[[6-(difluoromethoxy)-2-[3-[3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-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-[[6-(difluoromethoxy)-2-[3-[3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-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-[[6-(difluoromethoxy)-2-[3-[3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is Cc1c(Nc2nccc3cc(CN4CCC(O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CC[C@@H](C(=O)O)C4)c(OC(F)F)cc3o2)c1C.

What is the InChIKey of (3R)-1-[[6-(difluoromethoxy)-2-[3-[3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?

The InChIKey is VPMCOZSVNDWVLY-SCBLGKRXSA-N. The full InChI is InChI=1S/C41H40F2N6O5/c1-23-30(31-6-4-8-33(24(31)2)46-38-37-26(9-12-44-38)15-25(18-45-37)19-48-14-11-29(50)22-48)5-3-7-32(23)39-47-34-16-28(21-49-13-10-27(20-49)40(51)52)35(54-41(42)43)17-36(34)53-39/h3-9,12,15-18,27,29,41,50H,10-11,13-14,19-22H2,1-2H3,(H,44,46)(H,51,52)/t27-,29?/m1/s1.

What are the key properties of (3R)-1-[[6-(difluoromethoxy)-2-[3-[3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?

(3R)-1-[[6-(difluoromethoxy)-2-[3-[3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-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 734.80 g/mol, XLogP of 7.54, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[[6-(difluoromethoxy)-2-[3-[3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-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 156788302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).