2-[2-chloro-4-(3-methoxyphenyl)anilino]pyridine-3-carboxylic acid;2-[4-[3-(difluoromethoxy)phenyl]-2-fluoroanilino]pyridine-3-carboxylic acid

C38H28ClF3N4O6 — CID 68825719

IUPAC2-[2-chloro-4-(3-methoxyphenyl)anilino]pyridine-3-carboxylic acid;2-[4-[3-(difluoromethoxy)phenyl]-2-fluoroanilino]pyridine-3-carboxylic acid
SMILESCOc1cccc(-c2ccc(Nc3ncccc3C(=O)O)c(Cl)c2)c1.O=C(O)c1cccnc1Nc1ccc(-c2cccc(OC(F)F)c2)cc1F
InChIInChI=1S/C19H15ClN2O3.C19H13F3N2O3/c1-25-14-5-2-4-12(10-14)13-7-8-17(16(20)11-13)22-18-15(19(23)24)6-3-9-21-18;20-15-10-12(11-3-1-4-13(9-11)27-19(21)22)6-7-16(15)24-17-14(18(25)26)5-2-8-23-17/h2-11H,1H3,(H,21,22)(H,23,24);1-10,19H,(H,23,24)(H,25,26)
InChIKeyOSFGYNHQIZJNKN-UHFFFAOYSA-N
MW729.11 g/mol
LogP9.78
Rot. Bonds11

About 2-[2-chloro-4-(3-methoxyphenyl)anilino]pyridine-3-carboxylic acid;2-[4-[3-(difluoromethoxy)phenyl]-2-fluoroanilino]pyridine-3-carboxylic acid

2-[2-chloro-4-(3-methoxyphenyl)anilino]pyridine-3-carboxylic acid;2-[4-[3-(difluoromethoxy)phenyl]-2-fluoroanilino]pyridine-3-carboxylic acid (PubChem CID 68825719) has the molecular formula C38H28ClF3N4O6 and a molecular weight of 729.11 g/mol. Its IUPAC name is 2-[2-chloro-4-(3-methoxyphenyl)anilino]pyridine-3-carboxylic acid;2-[4-[3-(difluoromethoxy)phenyl]-2-fluoroanilino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-chloro-4-(3-methoxyphenyl)anilino]pyridine-3-carboxylic acid;2-[4-[3-(difluoromethoxy)phenyl]-2-fluoroanilino]pyridine-3-carboxylic acid
PubChem CID68825719
Molecular FormulaC38H28ClF3N4O6
Molecular Weight729.11 g/mol
Exact Mass728.16
IUPAC Name2-[2-chloro-4-(3-methoxyphenyl)anilino]pyridine-3-carboxylic acid;2-[4-[3-(difluoromethoxy)phenyl]-2-fluoroanilino]pyridine-3-carboxylic acid
SMILESCOc1cccc(-c2ccc(Nc3ncccc3C(=O)O)c(Cl)c2)c1.O=C(O)c1cccnc1Nc1ccc(-c2cccc(OC(F)F)c2)cc1F
InChIInChI=1S/C19H15ClN2O3.C19H13F3N2O3/c1-25-14-5-2-4-12(10-14)13-7-8-17(16(20)11-13)22-18-15(19(23)24)6-3-9-21-18;20-15-10-12(11-3-1-4-13(9-11)27-19(21)22)6-7-16(15)24-17-14(18(25)26)5-2-8-23-17/h2-11H,1H3,(H,21,22)(H,23,24);1-10,19H,(H,23,24)(H,25,26)
InChIKeyOSFGYNHQIZJNKN-UHFFFAOYSA-N
XLogP9.78
TPSA142.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.11
LogP ≤ 59.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(3-methoxyphenyl)anilino]pyridine-3-carboxylic acid;2-[4-[3-(difluoromethoxy)phenyl]-2-fluoroanilino]pyridine-3-carboxylic acid?
The IUPAC name of 2-[2-chloro-4-(3-methoxyphenyl)anilino]pyridine-3-carboxylic acid;2-[4-[3-(difluoromethoxy)phenyl]-2-fluoroanilino]pyridine-3-carboxylic acid (CID 68825719) is 2-[2-chloro-4-(3-methoxyphenyl)anilino]pyridine-3-carboxylic acid;2-[4-[3-(difluoromethoxy)phenyl]-2-fluoroanilino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[2-chloro-4-(3-methoxyphenyl)anilino]pyridine-3-carboxylic acid;2-[4-[3-(difluoromethoxy)phenyl]-2-fluoroanilino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[2-chloro-4-(3-methoxyphenyl)anilino]pyridine-3-carboxylic acid;2-[4-[3-(difluoromethoxy)phenyl]-2-fluoroanilino]pyridine-3-carboxylic acid is COc1cccc(-c2ccc(Nc3ncccc3C(=O)O)c(Cl)c2)c1.O=C(O)c1cccnc1Nc1ccc(-c2cccc(OC(F)F)c2)cc1F.
What is the InChIKey of 2-[2-chloro-4-(3-methoxyphenyl)anilino]pyridine-3-carboxylic acid;2-[4-[3-(difluoromethoxy)phenyl]-2-fluoroanilino]pyridine-3-carboxylic acid?
The InChIKey is OSFGYNHQIZJNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O3.C19H13F3N2O3/c1-25-14-5-2-4-12(10-14)13-7-8-17(16(20)11-13)22-18-15(19(23)24)6-3-9-21-18;20-15-10-12(11-3-1-4-13(9-11)27-19(21)22)6-7-16(15)24-17-14(18(25)26)5-2-8-23-17/h2-11H,1H3,(H,21,22)(H,23,24);1-10,19H,(H,23,24)(H,25,26).
What are the key properties of 2-[2-chloro-4-(3-methoxyphenyl)anilino]pyridine-3-carboxylic acid;2-[4-[3-(difluoromethoxy)phenyl]-2-fluoroanilino]pyridine-3-carboxylic acid?
2-[2-chloro-4-(3-methoxyphenyl)anilino]pyridine-3-carboxylic acid;2-[4-[3-(difluoromethoxy)phenyl]-2-fluoroanilino]pyridine-3-carboxylic acid has a molecular weight of 729.11 g/mol, XLogP of 9.78, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(3-methoxyphenyl)anilino]pyridine-3-carboxylic acid;2-[4-[3-(difluoromethoxy)phenyl]-2-fluoroanilino]pyridine-3-carboxylic acid is sourced from PubChem (CID 68825719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).