[2-[2-chloro-4-(3-methoxyphenyl)anilino]pyridine-3-carbonyl] 2-[4-[3-(difluoromethoxy)phenyl]-2-fluoroanilino]pyridine-3-carboxylate

C38H26ClF3N4O5 — CID 87589301

IUPAC[2-[2-chloro-4-(3-methoxyphenyl)anilino]pyridine-3-carbonyl] 2-[4-[3-(difluoromethoxy)phenyl]-2-fluoroanilino]pyridine-3-carboxylate
SMILESCOc1cccc(-c2ccc(Nc3ncccc3C(=O)OC(=O)c3cccnc3Nc3ccc(-c4cccc(OC(F)F)c4)cc3F)c(Cl)c2)c1
InChIInChI=1S/C38H26ClF3N4O5/c1-49-26-8-2-6-22(18-26)24-12-14-32(30(39)20-24)45-34-28(10-4-16-43-34)36(47)51-37(48)29-11-5-17-44-35(29)46-33-15-13-25(21-31(33)40)23-7-3-9-27(19-23)50-38(41)42/h2-21,38H,1H3,(H,43,45)(H,44,46)
InChIKeyKSLFACDHOITXKE-UHFFFAOYSA-N
MW711.10 g/mol
LogP9.70
Rot. Bonds11

About [2-[2-chloro-4-(3-methoxyphenyl)anilino]pyridine-3-carbonyl] 2-[4-[3-(difluoromethoxy)phenyl]-2-fluoroanilino]pyridine-3-carboxylate

[2-[2-chloro-4-(3-methoxyphenyl)anilino]pyridine-3-carbonyl] 2-[4-[3-(difluoromethoxy)phenyl]-2-fluoroanilino]pyridine-3-carboxylate (PubChem CID 87589301) has the molecular formula C38H26ClF3N4O5 and a molecular weight of 711.10 g/mol. Its IUPAC name is [2-[2-chloro-4-(3-methoxyphenyl)anilino]pyridine-3-carbonyl] 2-[4-[3-(difluoromethoxy)phenyl]-2-fluoroanilino]pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[2-chloro-4-(3-methoxyphenyl)anilino]pyridine-3-carbonyl] 2-[4-[3-(difluoromethoxy)phenyl]-2-fluoroanilino]pyridine-3-carboxylate
PubChem CID87589301
Molecular FormulaC38H26ClF3N4O5
Molecular Weight711.10 g/mol
Exact Mass710.15
IUPAC Name[2-[2-chloro-4-(3-methoxyphenyl)anilino]pyridine-3-carbonyl] 2-[4-[3-(difluoromethoxy)phenyl]-2-fluoroanilino]pyridine-3-carboxylate
SMILESCOc1cccc(-c2ccc(Nc3ncccc3C(=O)OC(=O)c3cccnc3Nc3ccc(-c4cccc(OC(F)F)c4)cc3F)c(Cl)c2)c1
InChIInChI=1S/C38H26ClF3N4O5/c1-49-26-8-2-6-22(18-26)24-12-14-32(30(39)20-24)45-34-28(10-4-16-43-34)36(47)51-37(48)29-11-5-17-44-35(29)46-33-15-13-25(21-31(33)40)23-7-3-9-27(19-23)50-38(41)42/h2-21,38H,1H3,(H,43,45)(H,44,46)
InChIKeyKSLFACDHOITXKE-UHFFFAOYSA-N
XLogP9.70
TPSA111.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.10
LogP ≤ 59.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2-chloro-4-(3-methoxyphenyl)anilino]pyridine-3-carbonyl] 2-[4-[3-(difluoromethoxy)phenyl]-2-fluoroanilino]pyridine-3-carboxylate?
The IUPAC name of [2-[2-chloro-4-(3-methoxyphenyl)anilino]pyridine-3-carbonyl] 2-[4-[3-(difluoromethoxy)phenyl]-2-fluoroanilino]pyridine-3-carboxylate (CID 87589301) is [2-[2-chloro-4-(3-methoxyphenyl)anilino]pyridine-3-carbonyl] 2-[4-[3-(difluoromethoxy)phenyl]-2-fluoroanilino]pyridine-3-carboxylate.
What is the SMILES notation for [2-[2-chloro-4-(3-methoxyphenyl)anilino]pyridine-3-carbonyl] 2-[4-[3-(difluoromethoxy)phenyl]-2-fluoroanilino]pyridine-3-carboxylate?
The canonical SMILES for [2-[2-chloro-4-(3-methoxyphenyl)anilino]pyridine-3-carbonyl] 2-[4-[3-(difluoromethoxy)phenyl]-2-fluoroanilino]pyridine-3-carboxylate is COc1cccc(-c2ccc(Nc3ncccc3C(=O)OC(=O)c3cccnc3Nc3ccc(-c4cccc(OC(F)F)c4)cc3F)c(Cl)c2)c1.
What is the InChIKey of [2-[2-chloro-4-(3-methoxyphenyl)anilino]pyridine-3-carbonyl] 2-[4-[3-(difluoromethoxy)phenyl]-2-fluoroanilino]pyridine-3-carboxylate?
The InChIKey is KSLFACDHOITXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26ClF3N4O5/c1-49-26-8-2-6-22(18-26)24-12-14-32(30(39)20-24)45-34-28(10-4-16-43-34)36(47)51-37(48)29-11-5-17-44-35(29)46-33-15-13-25(21-31(33)40)23-7-3-9-27(19-23)50-38(41)42/h2-21,38H,1H3,(H,43,45)(H,44,46).
What are the key properties of [2-[2-chloro-4-(3-methoxyphenyl)anilino]pyridine-3-carbonyl] 2-[4-[3-(difluoromethoxy)phenyl]-2-fluoroanilino]pyridine-3-carboxylate?
[2-[2-chloro-4-(3-methoxyphenyl)anilino]pyridine-3-carbonyl] 2-[4-[3-(difluoromethoxy)phenyl]-2-fluoroanilino]pyridine-3-carboxylate has a molecular weight of 711.10 g/mol, XLogP of 9.70, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-chloro-4-(3-methoxyphenyl)anilino]pyridine-3-carbonyl] 2-[4-[3-(difluoromethoxy)phenyl]-2-fluoroanilino]pyridine-3-carboxylate is sourced from PubChem (CID 87589301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).