2-[2-[[2-(3-amino-6-methoxy-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluoroanilino]-5-(trifluoromethyl)benzoic acid

C28H30F4N4O5 — CID 170437979

About 2-[2-[[2-(3-amino-6-methoxy-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluoroanilino]-5-(trifluoromethyl)benzoic acid

2-[2-[[2-(3-amino-6-methoxy-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluoroanilino]-5-(trifluoromethyl)benzoic acid (PubChem CID 170437979) has the molecular formula C28H30F4N4O5 and a molecular weight of 578.56 g/mol. Its IUPAC name is 2-[2-[[2-(3-amino-6-methoxy-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluoroanilino]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-(3-amino-6-methoxy-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluoroanilino]-5-(trifluoromethyl)benzoic acid
• PubChem CID: 170437979
• Molecular Formula: C28H30F4N4O5
• Molecular Weight: 578.56 g/mol
• Exact Mass: 578.22
• IUPAC Name: 2-[2-[[2-(3-amino-6-methoxy-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluoroanilino]-5-(trifluoromethyl)benzoic acid
• SMILES: COc1ccc(N)c(CCN(Cc2cc(F)ccc2Nc2ccc(C(F)(F)F)cc2C(=O)O)C(=O)OC(C)(C)C)n1
• InChI: InChI=1S/C28H30F4N4O5/c1-27(2,3)41-26(39)36(12-11-23-20(33)7-10-24(35-23)40-4)15-16-13-18(29)6-9-21(16)34-22-8-5-17(28(30,31)32)14-19(22)25(37)38/h5-10,13-14,34H,11-12,15,33H2,1-4H3,(H,37,38)
• InChIKey: FBDZFSPWMHXNCT-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 127.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.56
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(3-amino-6-methoxy-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluoroanilino]-5-(trifluoromethyl)benzoic acid?

The IUPAC name of 2-[2-[[2-(3-amino-6-methoxy-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluoroanilino]-5-(trifluoromethyl)benzoic acid (CID 170437979) is 2-[2-[[2-(3-amino-6-methoxy-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluoroanilino]-5-(trifluoromethyl)benzoic acid.

What is the SMILES notation for 2-[2-[[2-(3-amino-6-methoxy-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluoroanilino]-5-(trifluoromethyl)benzoic acid?

The canonical SMILES for 2-[2-[[2-(3-amino-6-methoxy-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluoroanilino]-5-(trifluoromethyl)benzoic acid is COc1ccc(N)c(CCN(Cc2cc(F)ccc2Nc2ccc(C(F)(F)F)cc2C(=O)O)C(=O)OC(C)(C)C)n1.

What is the InChIKey of 2-[2-[[2-(3-amino-6-methoxy-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluoroanilino]-5-(trifluoromethyl)benzoic acid?

The InChIKey is FBDZFSPWMHXNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F4N4O5/c1-27(2,3)41-26(39)36(12-11-23-20(33)7-10-24(35-23)40-4)15-16-13-18(29)6-9-21(16)34-22-8-5-17(28(30,31)32)14-19(22)25(37)38/h5-10,13-14,34H,11-12,15,33H2,1-4H3,(H,37,38).

What are the key properties of 2-[2-[[2-(3-amino-6-methoxy-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluoroanilino]-5-(trifluoromethyl)benzoic acid?

2-[2-[[2-(3-amino-6-methoxy-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluoroanilino]-5-(trifluoromethyl)benzoic acid has a molecular weight of 578.56 g/mol, XLogP of 6.25, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-(3-amino-6-methoxy-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluoroanilino]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 170437979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).