About 2-[(3S)-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]pyrrolidin-3-yl]acetic acid
2-[(3S)-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]pyrrolidin-3-yl]acetic acid (PubChem CID 155038350) has the molecular formula C42H42F2N6O5
and a molecular weight of 748.83 g/mol. Its IUPAC name is 2-[(3S)-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]pyrrolidin-3-yl]acetic acid.
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Frequently Asked Questions
What is the IUPAC name of 2-[(3S)-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]pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-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]pyrrolidin-3-yl]acetic acid (CID 155038350) is 2-[(3S)-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]pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-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]pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-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]pyrrolidin-3-yl]acetic acid is Cc1c(Nc2nccc3cc(CN4CCC(O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CC[C@@H](CC(=O)O)C4)c(OC(F)F)cc3o2)c1C.
What is the InChIKey of 2-[(3S)-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]pyrrolidin-3-yl]acetic acid?
The InChIKey is YBVXHHLYUNZBLF-PKMDPOOCSA-N. The full InChI is InChI=1S/C42H42F2N6O5/c1-24-31(32-6-4-8-34(25(32)2)47-40-39-28(9-12-45-40)15-27(19-46-39)21-50-14-11-30(51)23-50)5-3-7-33(24)41-48-35-17-29(36(55-42(43)44)18-37(35)54-41)22-49-13-10-26(20-49)16-38(52)53/h3-9,12,15,17-19,26,30,42,51H,10-11,13-14,16,20-23H2,1-2H3,(H,45,47)(H,52,53)/t26-,30?/m0/s1.
What are the key properties of 2-[(3S)-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]pyrrolidin-3-yl]acetic acid?
2-[(3S)-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]pyrrolidin-3-yl]acetic acid has a molecular weight of 748.83 g/mol, XLogP of 7.93, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-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]pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 155038350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).