2-[2-[3-[(3-amino-6-methoxy-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3,4-difluoroanilino]-4,5-difluorobenzoic acid

C27H28F4N4O5 — CID 170437872

About 2-[2-[3-[(3-amino-6-methoxy-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3,4-difluoroanilino]-4,5-difluorobenzoic acid

2-[2-[3-[(3-amino-6-methoxy-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3,4-difluoroanilino]-4,5-difluorobenzoic acid (PubChem CID 170437872) has the molecular formula C27H28F4N4O5 and a molecular weight of 564.54 g/mol. Its IUPAC name is 2-[2-[3-[(3-amino-6-methoxy-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3,4-difluoroanilino]-4,5-difluorobenzoic acid.

Molecular Properties

• Compound Name: 2-[2-[3-[(3-amino-6-methoxy-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3,4-difluoroanilino]-4,5-difluorobenzoic acid
• PubChem CID: 170437872
• Molecular Formula: C27H28F4N4O5
• Molecular Weight: 564.54 g/mol
• Exact Mass: 564.20
• IUPAC Name: 2-[2-[3-[(3-amino-6-methoxy-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3,4-difluoroanilino]-4,5-difluorobenzoic acid
• SMILES: COc1ccc(N)c(N(CCCc2c(Nc3cc(F)c(F)cc3C(=O)O)ccc(F)c2F)C(=O)OC(C)(C)C)n1
• InChI: InChI=1S/C27H28F4N4O5/c1-27(2,3)40-26(38)35(24-19(32)8-10-22(34-24)39-4)11-5-6-14-20(9-7-16(28)23(14)31)33-21-13-18(30)17(29)12-15(21)25(36)37/h7-10,12-13,33H,5-6,11,32H2,1-4H3,(H,36,37)
• InChIKey: RXWZJWBGLQWHBL-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 127.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.54
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[(3-amino-6-methoxy-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3,4-difluoroanilino]-4,5-difluorobenzoic acid?

The IUPAC name of 2-[2-[3-[(3-amino-6-methoxy-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3,4-difluoroanilino]-4,5-difluorobenzoic acid (CID 170437872) is 2-[2-[3-[(3-amino-6-methoxy-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3,4-difluoroanilino]-4,5-difluorobenzoic acid.

What is the SMILES notation for 2-[2-[3-[(3-amino-6-methoxy-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3,4-difluoroanilino]-4,5-difluorobenzoic acid?

The canonical SMILES for 2-[2-[3-[(3-amino-6-methoxy-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3,4-difluoroanilino]-4,5-difluorobenzoic acid is COc1ccc(N)c(N(CCCc2c(Nc3cc(F)c(F)cc3C(=O)O)ccc(F)c2F)C(=O)OC(C)(C)C)n1.

What is the InChIKey of 2-[2-[3-[(3-amino-6-methoxy-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3,4-difluoroanilino]-4,5-difluorobenzoic acid?

The InChIKey is RXWZJWBGLQWHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F4N4O5/c1-27(2,3)40-26(38)35(24-19(32)8-10-22(34-24)39-4)11-5-6-14-20(9-7-16(28)23(14)31)33-21-13-18(30)17(29)12-15(21)25(36)37/h7-10,12-13,33H,5-6,11,32H2,1-4H3,(H,36,37).

What are the key properties of 2-[2-[3-[(3-amino-6-methoxy-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3,4-difluoroanilino]-4,5-difluorobenzoic acid?

2-[2-[3-[(3-amino-6-methoxy-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3,4-difluoroanilino]-4,5-difluorobenzoic acid has a molecular weight of 564.54 g/mol, XLogP of 6.04, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[(3-amino-6-methoxy-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3,4-difluoroanilino]-4,5-difluorobenzoic acid is sourced from PubChem (CID 170437872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).