6-chloro-2-[5-[(2,4-dimethoxyphenyl)methylamino]-6-fluoropyrazin-2-yl]-3-fluoropyridine-4-carboxylic acid

C19H15ClF2N4O4 — CID 178093542

IUPAC6-chloro-2-[5-[(2,4-dimethoxyphenyl)methylamino]-6-fluoropyrazin-2-yl]-3-fluoropyridine-4-carboxylic acid
SMILESCOc1ccc(CNc2ncc(-c3nc(Cl)cc(C(=O)O)c3F)nc2F)c(OC)c1
InChIInChI=1S/C19H15ClF2N4O4/c1-29-10-4-3-9(13(5-10)30-2)7-23-18-17(22)25-12(8-24-18)16-15(21)11(19(27)28)6-14(20)26-16/h3-6,8H,7H2,1-2H3,(H,23,24)(H,27,28)
InChIKeyOAXJBWYOQJPAGP-UHFFFAOYSA-N
MW436.80 g/mol
LogP3.80
Rot. Bonds7

About 6-chloro-2-[5-[(2,4-dimethoxyphenyl)methylamino]-6-fluoropyrazin-2-yl]-3-fluoropyridine-4-carboxylic acid

6-chloro-2-[5-[(2,4-dimethoxyphenyl)methylamino]-6-fluoropyrazin-2-yl]-3-fluoropyridine-4-carboxylic acid (PubChem CID 178093542) has the molecular formula C19H15ClF2N4O4 and a molecular weight of 436.80 g/mol. Its IUPAC name is 6-chloro-2-[5-[(2,4-dimethoxyphenyl)methylamino]-6-fluoropyrazin-2-yl]-3-fluoropyridine-4-carboxylic acid.

Molecular Properties

Compound Name6-chloro-2-[5-[(2,4-dimethoxyphenyl)methylamino]-6-fluoropyrazin-2-yl]-3-fluoropyridine-4-carboxylic acid
PubChem CID178093542
Molecular FormulaC19H15ClF2N4O4
Molecular Weight436.80 g/mol
Exact Mass436.07
IUPAC Name6-chloro-2-[5-[(2,4-dimethoxyphenyl)methylamino]-6-fluoropyrazin-2-yl]-3-fluoropyridine-4-carboxylic acid
SMILESCOc1ccc(CNc2ncc(-c3nc(Cl)cc(C(=O)O)c3F)nc2F)c(OC)c1
InChIInChI=1S/C19H15ClF2N4O4/c1-29-10-4-3-9(13(5-10)30-2)7-23-18-17(22)25-12(8-24-18)16-15(21)11(19(27)28)6-14(20)26-16/h3-6,8H,7H2,1-2H3,(H,23,24)(H,27,28)
InChIKeyOAXJBWYOQJPAGP-UHFFFAOYSA-N
XLogP3.80
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.80
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxylic acid
CID 67042839
4-[(2,4-dimethoxyphenyl)methylamino]-9-fluoroimidazo[1,5-a]quinoxaline-8-carboxylic acid
CID 175572779
5-chloro-2-cyclopropyl-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidine-4-carboxylic acid
CID 67094756
N-[(2,4-dimethoxyphenyl)methyl]-3-fluoro-4-methoxypyridin-2-amine
CID 155166582
6-chloro-2-N-[(2,4-dimethoxyphenyl)methyl]pyridine-2,3,4-triamine
CID 154666347
5-bromo-N-[(2,4-dimethoxyphenyl)methyl]-3-fluoropyridin-2-amine
CID 104923949
2-chloro-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidine-4-carboxylic acid
CID 118425010
4-N-[(2,4-dimethoxyphenyl)methyl]-5-fluoropyrimidine-2,4-diamine
CID 80829199
2-[(2,4-dimethoxyphenyl)methylamino]pyrimidine-4-carboxylic acid
CID 107553954
5-amino-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidine-4-carboxylic acid
CID 139327511
2-chloro-5-(2,4-dimethoxyphenyl)pyridine-4-carboxylic acid
CID 53223746
5-[(2,4-dimethoxyphenyl)methylamino]-4-methoxycarbonylpyridine-3-carboxylic acid
CID 175285325

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[5-[(2,4-dimethoxyphenyl)methylamino]-6-fluoropyrazin-2-yl]-3-fluoropyridine-4-carboxylic acid?
The IUPAC name of 6-chloro-2-[5-[(2,4-dimethoxyphenyl)methylamino]-6-fluoropyrazin-2-yl]-3-fluoropyridine-4-carboxylic acid (CID 178093542) is 6-chloro-2-[5-[(2,4-dimethoxyphenyl)methylamino]-6-fluoropyrazin-2-yl]-3-fluoropyridine-4-carboxylic acid.
What is the SMILES notation for 6-chloro-2-[5-[(2,4-dimethoxyphenyl)methylamino]-6-fluoropyrazin-2-yl]-3-fluoropyridine-4-carboxylic acid?
The canonical SMILES for 6-chloro-2-[5-[(2,4-dimethoxyphenyl)methylamino]-6-fluoropyrazin-2-yl]-3-fluoropyridine-4-carboxylic acid is COc1ccc(CNc2ncc(-c3nc(Cl)cc(C(=O)O)c3F)nc2F)c(OC)c1.
What is the InChIKey of 6-chloro-2-[5-[(2,4-dimethoxyphenyl)methylamino]-6-fluoropyrazin-2-yl]-3-fluoropyridine-4-carboxylic acid?
The InChIKey is OAXJBWYOQJPAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF2N4O4/c1-29-10-4-3-9(13(5-10)30-2)7-23-18-17(22)25-12(8-24-18)16-15(21)11(19(27)28)6-14(20)26-16/h3-6,8H,7H2,1-2H3,(H,23,24)(H,27,28).
What are the key properties of 6-chloro-2-[5-[(2,4-dimethoxyphenyl)methylamino]-6-fluoropyrazin-2-yl]-3-fluoropyridine-4-carboxylic acid?
6-chloro-2-[5-[(2,4-dimethoxyphenyl)methylamino]-6-fluoropyrazin-2-yl]-3-fluoropyridine-4-carboxylic acid has a molecular weight of 436.80 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[5-[(2,4-dimethoxyphenyl)methylamino]-6-fluoropyrazin-2-yl]-3-fluoropyridine-4-carboxylic acid is sourced from PubChem (CID 178093542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).