2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoic acid

C20H22F2N2O5 — CID 175599882

IUPAC2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoic acid
SMILESCOc1cnc(C(F)F)cc1-c1cc(N(C)C(=O)OC(C)(C)C)ccc1C(=O)O
InChIInChI=1S/C20H22F2N2O5/c1-20(2,3)29-19(27)24(4)11-6-7-12(18(25)26)13(8-11)14-9-15(17(21)22)23-10-16(14)28-5/h6-10,17H,1-5H3,(H,25,26)
InChIKeyVHLZIYHDLGRJCZ-UHFFFAOYSA-N
MW408.40 g/mol
LogP4.76
Rot. Bonds5

About 2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoic acid

2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoic acid (PubChem CID 175599882) has the molecular formula C20H22F2N2O5 and a molecular weight of 408.40 g/mol. Its IUPAC name is 2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoic acid
PubChem CID175599882
Molecular FormulaC20H22F2N2O5
Molecular Weight408.40 g/mol
Exact Mass408.15
IUPAC Name2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoic acid
SMILESCOc1cnc(C(F)F)cc1-c1cc(N(C)C(=O)OC(C)(C)C)ccc1C(=O)O
InChIInChI=1S/C20H22F2N2O5/c1-20(2,3)29-19(27)24(4)11-6-7-12(18(25)26)13(8-11)14-9-15(17(21)22)23-10-16(14)28-5/h6-10,17H,1-5H3,(H,25,26)
InChIKeyVHLZIYHDLGRJCZ-UHFFFAOYSA-N
XLogP4.76
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.40
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoic acid?
The IUPAC name of 2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoic acid (CID 175599882) is 2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoic acid.
What is the SMILES notation for 2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoic acid?
The canonical SMILES for 2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoic acid is COc1cnc(C(F)F)cc1-c1cc(N(C)C(=O)OC(C)(C)C)ccc1C(=O)O.
What is the InChIKey of 2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoic acid?
The InChIKey is VHLZIYHDLGRJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N2O5/c1-20(2,3)29-19(27)24(4)11-6-7-12(18(25)26)13(8-11)14-9-15(17(21)22)23-10-16(14)28-5/h6-10,17H,1-5H3,(H,25,26).
What are the key properties of 2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoic acid?
2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoic acid has a molecular weight of 408.40 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoic acid is sourced from PubChem (CID 175599882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).