3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-[(2-methoxybenzoyl)amino]-4-pyridinyl]benzoic acid

C29H22FN3O6 — CID 68957967

IUPAC3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-[(2-methoxybenzoyl)amino]-4-pyridinyl]benzoic acid
SMILESCOCOc1cc(F)ccc1-c1cc(-c2cccc(C(=O)O)c2)c(C#N)c(NC(=O)c2ccccc2OC)n1
InChIInChI=1S/C29H22FN3O6/c1-37-16-39-26-13-19(30)10-11-20(26)24-14-22(17-6-5-7-18(12-17)29(35)36)23(15-31)27(32-24)33-28(34)21-8-3-4-9-25(21)38-2/h3-14H,16H2,1-2H3,(H,35,36)(H,32,33,34)
InChIKeyDPJFCXPGWTYPCI-UHFFFAOYSA-N
MW527.51 g/mol
LogP5.37
Rot. Bonds9

About 3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-[(2-methoxybenzoyl)amino]-4-pyridinyl]benzoic acid

3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-[(2-methoxybenzoyl)amino]-4-pyridinyl]benzoic acid (PubChem CID 68957967) has the molecular formula C29H22FN3O6 and a molecular weight of 527.51 g/mol. Its IUPAC name is 3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-[(2-methoxybenzoyl)amino]-4-pyridinyl]benzoic acid.

Molecular Properties

Compound Name3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-[(2-methoxybenzoyl)amino]-4-pyridinyl]benzoic acid
PubChem CID68957967
Molecular FormulaC29H22FN3O6
Molecular Weight527.51 g/mol
Exact Mass527.15
IUPAC Name3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-[(2-methoxybenzoyl)amino]-4-pyridinyl]benzoic acid
SMILESCOCOc1cc(F)ccc1-c1cc(-c2cccc(C(=O)O)c2)c(C#N)c(NC(=O)c2ccccc2OC)n1
InChIInChI=1S/C29H22FN3O6/c1-37-16-39-26-13-19(30)10-11-20(26)24-14-22(17-6-5-7-18(12-17)29(35)36)23(15-31)27(32-24)33-28(34)21-8-3-4-9-25(21)38-2/h3-14H,16H2,1-2H3,(H,35,36)(H,32,33,34)
InChIKeyDPJFCXPGWTYPCI-UHFFFAOYSA-N
XLogP5.37
TPSA130.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.51
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-[(2-methoxybenzoyl)amino]-4-pyridinyl]benzoic acid?
The IUPAC name of 3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-[(2-methoxybenzoyl)amino]-4-pyridinyl]benzoic acid (CID 68957967) is 3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-[(2-methoxybenzoyl)amino]-4-pyridinyl]benzoic acid.
What is the SMILES notation for 3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-[(2-methoxybenzoyl)amino]-4-pyridinyl]benzoic acid?
The canonical SMILES for 3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-[(2-methoxybenzoyl)amino]-4-pyridinyl]benzoic acid is COCOc1cc(F)ccc1-c1cc(-c2cccc(C(=O)O)c2)c(C#N)c(NC(=O)c2ccccc2OC)n1.
What is the InChIKey of 3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-[(2-methoxybenzoyl)amino]-4-pyridinyl]benzoic acid?
The InChIKey is DPJFCXPGWTYPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22FN3O6/c1-37-16-39-26-13-19(30)10-11-20(26)24-14-22(17-6-5-7-18(12-17)29(35)36)23(15-31)27(32-24)33-28(34)21-8-3-4-9-25(21)38-2/h3-14H,16H2,1-2H3,(H,35,36)(H,32,33,34).
What are the key properties of 3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-[(2-methoxybenzoyl)amino]-4-pyridinyl]benzoic acid?
3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-[(2-methoxybenzoyl)amino]-4-pyridinyl]benzoic acid has a molecular weight of 527.51 g/mol, XLogP of 5.37, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-[(2-methoxybenzoyl)amino]-4-pyridinyl]benzoic acid is sourced from PubChem (CID 68957967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).