5-[2-amino-3-cyano-6-[4-(difluoromethoxy)phenyl]-4-pyridinyl]-2-methoxybenzoic acid

C21H15F2N3O4 — CID 170503674

IUPAC5-[2-amino-3-cyano-6-[4-(difluoromethoxy)phenyl]-4-pyridinyl]-2-methoxybenzoic acid
SMILESCOc1ccc(-c2cc(-c3ccc(OC(F)F)cc3)nc(N)c2C#N)cc1C(=O)O
InChIInChI=1S/C21H15F2N3O4/c1-29-18-7-4-12(8-15(18)20(27)28)14-9-17(26-19(25)16(14)10-24)11-2-5-13(6-3-11)30-21(22)23/h2-9,21H,1H3,(H2,25,26)(H,27,28)
InChIKeyFWJUSRZRTFDOCC-UHFFFAOYSA-N
MW411.36 g/mol
LogP4.18
Rot. Bonds6

About 5-[2-amino-3-cyano-6-[4-(difluoromethoxy)phenyl]-4-pyridinyl]-2-methoxybenzoic acid

5-[2-amino-3-cyano-6-[4-(difluoromethoxy)phenyl]-4-pyridinyl]-2-methoxybenzoic acid (PubChem CID 170503674) has the molecular formula C21H15F2N3O4 and a molecular weight of 411.36 g/mol. Its IUPAC name is 5-[2-amino-3-cyano-6-[4-(difluoromethoxy)phenyl]-4-pyridinyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[2-amino-3-cyano-6-[4-(difluoromethoxy)phenyl]-4-pyridinyl]-2-methoxybenzoic acid
PubChem CID170503674
Molecular FormulaC21H15F2N3O4
Molecular Weight411.36 g/mol
Exact Mass411.10
IUPAC Name5-[2-amino-3-cyano-6-[4-(difluoromethoxy)phenyl]-4-pyridinyl]-2-methoxybenzoic acid
SMILESCOc1ccc(-c2cc(-c3ccc(OC(F)F)cc3)nc(N)c2C#N)cc1C(=O)O
InChIInChI=1S/C21H15F2N3O4/c1-29-18-7-4-12(8-15(18)20(27)28)14-9-17(26-19(25)16(14)10-24)11-2-5-13(6-3-11)30-21(22)23/h2-9,21H,1H3,(H2,25,26)(H,27,28)
InChIKeyFWJUSRZRTFDOCC-UHFFFAOYSA-N
XLogP4.18
TPSA118.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.36
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-6-(4-methoxyphenyl)-4-(2,4,6-trimethoxyphenyl)pyridine-3-carbonitrile
CID 3375509
2-amino-4-(3,4-dimethoxyphenyl)-6-(4-hydroxyphenyl)pyridine-3-carbonitrile
CID 856280
2-amino-4-(3-bromo-4-methoxyphenyl)-6-(4-fluorophenyl)pyridine-3-carbonitrile
CID 3360582
2-amino-4-(4-methoxyphenyl)-6-(3,4,5-trimethoxyphenyl)pyridine-3-carbonitrile
CID 70111563
2-amino-4-(3-bromo-4-methoxyphenyl)-6-(4-ethoxyphenyl)pyridine-3-carbonitrile
CID 5241528
2-amino-6-(4-methoxyphenyl)-4-(2,3,4,5,6-pentafluorophenyl)pyridine-3-carbonitrile
CID 3371344
2-amino-4-(3-bromo-4-methoxyphenyl)-6-(4-chlorophenyl)pyridine-3-carbonitrile
CID 3379851
2-amino-4-(3-fluorophenyl)-6-(4-methoxyphenyl)pyridine-3-carbonitrile
CID 3369926
2-amino-4-(4-methoxyphenyl)-6-pyridin-4-ylpyridine-3-carbonitrile
CID 4636662
2-amino-4-(3-methoxyphenyl)-6-(4-phenylphenyl)pyridine-3-carbonitrile
CID 5231001
2-amino-6-(3,4-dimethoxyphenyl)-4-(4-hydroxyphenyl)pyridine-3-carbonitrile
CID 136691533
2-amino-6-(4-bromophenyl)-4-(4-ethoxy-3-methoxyphenyl)pyridine-3-carbonitrile
CID 3395714

Frequently Asked Questions

What is the IUPAC name of 5-[2-amino-3-cyano-6-[4-(difluoromethoxy)phenyl]-4-pyridinyl]-2-methoxybenzoic acid?
The IUPAC name of 5-[2-amino-3-cyano-6-[4-(difluoromethoxy)phenyl]-4-pyridinyl]-2-methoxybenzoic acid (CID 170503674) is 5-[2-amino-3-cyano-6-[4-(difluoromethoxy)phenyl]-4-pyridinyl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[2-amino-3-cyano-6-[4-(difluoromethoxy)phenyl]-4-pyridinyl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[2-amino-3-cyano-6-[4-(difluoromethoxy)phenyl]-4-pyridinyl]-2-methoxybenzoic acid is COc1ccc(-c2cc(-c3ccc(OC(F)F)cc3)nc(N)c2C#N)cc1C(=O)O.
What is the InChIKey of 5-[2-amino-3-cyano-6-[4-(difluoromethoxy)phenyl]-4-pyridinyl]-2-methoxybenzoic acid?
The InChIKey is FWJUSRZRTFDOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N3O4/c1-29-18-7-4-12(8-15(18)20(27)28)14-9-17(26-19(25)16(14)10-24)11-2-5-13(6-3-11)30-21(22)23/h2-9,21H,1H3,(H2,25,26)(H,27,28).
What are the key properties of 5-[2-amino-3-cyano-6-[4-(difluoromethoxy)phenyl]-4-pyridinyl]-2-methoxybenzoic acid?
5-[2-amino-3-cyano-6-[4-(difluoromethoxy)phenyl]-4-pyridinyl]-2-methoxybenzoic acid has a molecular weight of 411.36 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-amino-3-cyano-6-[4-(difluoromethoxy)phenyl]-4-pyridinyl]-2-methoxybenzoic acid is sourced from PubChem (CID 170503674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).