4-[[2-[4-[[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]oxy]-2,5-difluorophenyl]acetyl]amino]-3-fluoro-5-[[(2S)-oxetan-2-yl]methylamino]benzoic acid

C32H24F4N4O6 — CID 174209759

About 4-[[2-[4-[[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]oxy]-2,5-difluorophenyl]acetyl]amino]-3-fluoro-5-[[(2S)-oxetan-2-yl]methylamino]benzoic acid

4-[[2-[4-[[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]oxy]-2,5-difluorophenyl]acetyl]amino]-3-fluoro-5-[[(2S)-oxetan-2-yl]methylamino]benzoic acid (PubChem CID 174209759) has the molecular formula C32H24F4N4O6 and a molecular weight of 636.56 g/mol. Its IUPAC name is 4-[[2-[4-[[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]oxy]-2,5-difluorophenyl]acetyl]amino]-3-fluoro-5-[[(2S)-oxetan-2-yl]methylamino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[4-[[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]oxy]-2,5-difluorophenyl]acetyl]amino]-3-fluoro-5-[[(2S)-oxetan-2-yl]methylamino]benzoic acid
• PubChem CID: 174209759
• Molecular Formula: C32H24F4N4O6
• Molecular Weight: 636.56 g/mol
• Exact Mass: 636.16
• IUPAC Name: 4-[[2-[4-[[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]oxy]-2,5-difluorophenyl]acetyl]amino]-3-fluoro-5-[[(2S)-oxetan-2-yl]methylamino]benzoic acid
• SMILES: N#Cc1ccc(COc2cccc(Oc3cc(F)c(CC(=O)Nc4c(F)cc(C(=O)O)cc4NC[C@@H]4CCO4)cc3F)n2)c(F)c1
• InChI: InChI=1S/C32H24F4N4O6/c33-22-8-17(14-37)4-5-18(22)16-45-29-2-1-3-30(40-29)46-27-13-23(34)19(9-24(27)35)12-28(41)39-31-25(36)10-20(32(42)43)11-26(31)38-15-21-6-7-44-21/h1-5,8-11,13,21,38H,6-7,12,15-16H2,(H,39,41)(H,42,43)/t21-/m0/s1
• InChIKey: CUMDEUZQGFIJET-NRFANRHFSA-N
• XLogP: 5.96
• TPSA: 142.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.56
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-[[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]oxy]-2,5-difluorophenyl]acetyl]amino]-3-fluoro-5-[[(2S)-oxetan-2-yl]methylamino]benzoic acid?

The IUPAC name of 4-[[2-[4-[[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]oxy]-2,5-difluorophenyl]acetyl]amino]-3-fluoro-5-[[(2S)-oxetan-2-yl]methylamino]benzoic acid (CID 174209759) is 4-[[2-[4-[[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]oxy]-2,5-difluorophenyl]acetyl]amino]-3-fluoro-5-[[(2S)-oxetan-2-yl]methylamino]benzoic acid.

What is the SMILES notation for 4-[[2-[4-[[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]oxy]-2,5-difluorophenyl]acetyl]amino]-3-fluoro-5-[[(2S)-oxetan-2-yl]methylamino]benzoic acid?

The canonical SMILES for 4-[[2-[4-[[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]oxy]-2,5-difluorophenyl]acetyl]amino]-3-fluoro-5-[[(2S)-oxetan-2-yl]methylamino]benzoic acid is N#Cc1ccc(COc2cccc(Oc3cc(F)c(CC(=O)Nc4c(F)cc(C(=O)O)cc4NC[C@@H]4CCO4)cc3F)n2)c(F)c1.

What is the InChIKey of 4-[[2-[4-[[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]oxy]-2,5-difluorophenyl]acetyl]amino]-3-fluoro-5-[[(2S)-oxetan-2-yl]methylamino]benzoic acid?

The InChIKey is CUMDEUZQGFIJET-NRFANRHFSA-N. The full InChI is InChI=1S/C32H24F4N4O6/c33-22-8-17(14-37)4-5-18(22)16-45-29-2-1-3-30(40-29)46-27-13-23(34)19(9-24(27)35)12-28(41)39-31-25(36)10-20(32(42)43)11-26(31)38-15-21-6-7-44-21/h1-5,8-11,13,21,38H,6-7,12,15-16H2,(H,39,41)(H,42,43)/t21-/m0/s1.

What are the key properties of 4-[[2-[4-[[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]oxy]-2,5-difluorophenyl]acetyl]amino]-3-fluoro-5-[[(2S)-oxetan-2-yl]methylamino]benzoic acid?

4-[[2-[4-[[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]oxy]-2,5-difluorophenyl]acetyl]amino]-3-fluoro-5-[[(2S)-oxetan-2-yl]methylamino]benzoic acid has a molecular weight of 636.56 g/mol, XLogP of 5.96, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[4-[[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]oxy]-2,5-difluorophenyl]acetyl]amino]-3-fluoro-5-[[(2S)-oxetan-2-yl]methylamino]benzoic acid is sourced from PubChem (CID 174209759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).