1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[[3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid

C42H41F2N7O5 — CID 155038353

IUPAC1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[[3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCc1c(Nc2nccc3cc(CNCC4CCC(=O)N4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CCCC4C(=O)O)c(OC(F)F)cc3o2)c1C
InChIInChI=1S/C42H41F2N7O5/c1-23-29(6-3-8-31(23)40-50-33-17-27(22-51-15-5-10-34(51)41(53)54)35(56-42(43)44)18-36(33)55-40)30-7-4-9-32(24(30)2)49-39-38-26(13-14-46-39)16-25(20-47-38)19-45-21-28-11-12-37(52)48-28/h3-4,6-9,13-14,16-18,20,28,34,42,45H,5,10-12,15,19,21-22H2,1-2H3,(H,46,49)(H,48,52)(H,53,54)
InChIKeyXCANKIBWIZGAJF-UHFFFAOYSA-N
MW761.83 g/mol
LogP7.48
Rot. Bonds13

About 1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[[3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid

1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[[3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 155038353) has the molecular formula C42H41F2N7O5 and a molecular weight of 761.83 g/mol. Its IUPAC name is 1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[[3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[[3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID155038353
Molecular FormulaC42H41F2N7O5
Molecular Weight761.83 g/mol
Exact Mass761.31
IUPAC Name1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[[3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCc1c(Nc2nccc3cc(CNCC4CCC(=O)N4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CCCC4C(=O)O)c(OC(F)F)cc3o2)c1C
InChIInChI=1S/C42H41F2N7O5/c1-23-29(6-3-8-31(23)40-50-33-17-27(22-51-15-5-10-34(51)41(53)54)35(56-42(43)44)18-36(33)55-40)30-7-4-9-32(24(30)2)49-39-38-26(13-14-46-39)16-25(20-47-38)19-45-21-28-11-12-37(52)48-28/h3-4,6-9,13-14,16-18,20,28,34,42,45H,5,10-12,15,19,21-22H2,1-2H3,(H,46,49)(H,48,52)(H,53,54)
InChIKeyXCANKIBWIZGAJF-UHFFFAOYSA-N
XLogP7.48
TPSA154.74 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.83
LogP ≤ 57.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[[3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[[3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[[3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (CID 155038353) is 1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[[3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[[3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[[3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is Cc1c(Nc2nccc3cc(CNCC4CCC(=O)N4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CCCC4C(=O)O)c(OC(F)F)cc3o2)c1C.
What is the InChIKey of 1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[[3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XCANKIBWIZGAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41F2N7O5/c1-23-29(6-3-8-31(23)40-50-33-17-27(22-51-15-5-10-34(51)41(53)54)35(56-42(43)44)18-36(33)55-40)30-7-4-9-32(24(30)2)49-39-38-26(13-14-46-39)16-25(20-47-38)19-45-21-28-11-12-37(52)48-28/h3-4,6-9,13-14,16-18,20,28,34,42,45H,5,10-12,15,19,21-22H2,1-2H3,(H,46,49)(H,48,52)(H,53,54).
What are the key properties of 1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[[3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[[3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 761.83 g/mol, XLogP of 7.48, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[[3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 155038353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).