2-[2-[3-[(3-amino-6-methoxy-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-4-fluoroanilino]-5-(trifluoromethoxy)benzoic acid

C28H30F4N4O6 — CID 170437797

IUPAC2-[2-[3-[(3-amino-6-methoxy-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-4-fluoroanilino]-5-(trifluoromethoxy)benzoic acid
SMILESCOc1ccc(N)c(N(CCCc2cc(F)ccc2Nc2ccc(OC(F)(F)F)cc2C(=O)O)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C28H30F4N4O6/c1-27(2,3)42-26(39)36(24-20(33)9-12-23(35-24)40-4)13-5-6-16-14-17(29)7-10-21(16)34-22-11-8-18(41-28(30,31)32)15-19(22)25(37)38/h7-12,14-15,34H,5-6,13,33H2,1-4H3,(H,37,38)
InChIKeyXZHFZLHCUWACFE-UHFFFAOYSA-N
MW594.56 g/mol
LogP6.53
Rot. Bonds10

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

2-[2-[3-[(3-amino-6-methoxy-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-4-fluoroanilino]-5-(trifluoromethoxy)benzoic acid (PubChem CID 170437797) has the molecular formula C28H30F4N4O6 and a molecular weight of 594.56 g/mol. Its IUPAC name is 2-[2-[3-[(3-amino-6-methoxy-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-4-fluoroanilino]-5-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name2-[2-[3-[(3-amino-6-methoxy-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-4-fluoroanilino]-5-(trifluoromethoxy)benzoic acid
PubChem CID170437797
Molecular FormulaC28H30F4N4O6
Molecular Weight594.56 g/mol
Exact Mass594.21
IUPAC Name2-[2-[3-[(3-amino-6-methoxy-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-4-fluoroanilino]-5-(trifluoromethoxy)benzoic acid
SMILESCOc1ccc(N)c(N(CCCc2cc(F)ccc2Nc2ccc(OC(F)(F)F)cc2C(=O)O)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C28H30F4N4O6/c1-27(2,3)42-26(39)36(24-20(33)9-12-23(35-24)40-4)13-5-6-16-14-17(29)7-10-21(16)34-22-11-8-18(41-28(30,31)32)15-19(22)25(37)38/h7-12,14-15,34H,5-6,13,33H2,1-4H3,(H,37,38)
InChIKeyXZHFZLHCUWACFE-UHFFFAOYSA-N
XLogP6.53
TPSA136.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.56
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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]-4-fluoroanilino]-5-(trifluoromethoxy)benzoic acid?
The IUPAC name of 2-[2-[3-[(3-amino-6-methoxy-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-4-fluoroanilino]-5-(trifluoromethoxy)benzoic acid (CID 170437797) is 2-[2-[3-[(3-amino-6-methoxy-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-4-fluoroanilino]-5-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 2-[2-[3-[(3-amino-6-methoxy-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-4-fluoroanilino]-5-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 2-[2-[3-[(3-amino-6-methoxy-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-4-fluoroanilino]-5-(trifluoromethoxy)benzoic acid is COc1ccc(N)c(N(CCCc2cc(F)ccc2Nc2ccc(OC(F)(F)F)cc2C(=O)O)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]-4-fluoroanilino]-5-(trifluoromethoxy)benzoic acid?
The InChIKey is XZHFZLHCUWACFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F4N4O6/c1-27(2,3)42-26(39)36(24-20(33)9-12-23(35-24)40-4)13-5-6-16-14-17(29)7-10-21(16)34-22-11-8-18(41-28(30,31)32)15-19(22)25(37)38/h7-12,14-15,34H,5-6,13,33H2,1-4H3,(H,37,38).
What are the key properties of 2-[2-[3-[(3-amino-6-methoxy-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-4-fluoroanilino]-5-(trifluoromethoxy)benzoic acid?
2-[2-[3-[(3-amino-6-methoxy-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-4-fluoroanilino]-5-(trifluoromethoxy)benzoic acid has a molecular weight of 594.56 g/mol, XLogP of 6.53, 10 rotatable bonds, 3 hydrogen bond donors, and 8 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]-4-fluoroanilino]-5-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 170437797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).