N-[4-[[(2Z)-5-anilino-2-(2-iminoethylidene)-1H-pyridin-3-yl]oxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide

C31H23F2N5O3 — CID 137256114

IUPACN-[4-[[(2Z)-5-anilino-2-(2-iminoethylidene)-1H-pyridin-3-yl]oxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
SMILES[H]/N=C/C=C1\NC=C(Nc2ccccc2)C=C1Oc1ccc(NC(=O)c2cccn(-c3ccc(F)cc3)c2=O)cc1F
InChIInChI=1S/C31H23F2N5O3/c32-20-8-11-24(12-9-20)38-16-4-7-25(31(38)40)30(39)37-22-10-13-28(26(33)17-22)41-29-18-23(19-35-27(29)14-15-34)36-21-5-2-1-3-6-21/h1-19,34-36H,(H,37,39)/b27-14-,34-15+
InChIKeyKTAIWDYSELUKAJ-AOFMCKKVSA-N
MW551.55 g/mol
LogP5.72
Rot. Bonds8

About N-[4-[[(2Z)-5-anilino-2-(2-iminoethylidene)-1H-pyridin-3-yl]oxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide

N-[4-[[(2Z)-5-anilino-2-(2-iminoethylidene)-1H-pyridin-3-yl]oxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide (PubChem CID 137256114) has the molecular formula C31H23F2N5O3 and a molecular weight of 551.55 g/mol. Its IUPAC name is N-[4-[[(2Z)-5-anilino-2-(2-iminoethylidene)-1H-pyridin-3-yl]oxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[[(2Z)-5-anilino-2-(2-iminoethylidene)-1H-pyridin-3-yl]oxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
PubChem CID137256114
Molecular FormulaC31H23F2N5O3
Molecular Weight551.55 g/mol
Exact Mass551.18
IUPAC NameN-[4-[[(2Z)-5-anilino-2-(2-iminoethylidene)-1H-pyridin-3-yl]oxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
SMILES[H]/N=C/C=C1\NC=C(Nc2ccccc2)C=C1Oc1ccc(NC(=O)c2cccn(-c3ccc(F)cc3)c2=O)cc1F
InChIInChI=1S/C31H23F2N5O3/c32-20-8-11-24(12-9-20)38-16-4-7-25(31(38)40)30(39)37-22-10-13-28(26(33)17-22)41-29-18-23(19-35-27(29)14-15-34)36-21-5-2-1-3-6-21/h1-19,34-36H,(H,37,39)/b27-14-,34-15+
InChIKeyKTAIWDYSELUKAJ-AOFMCKKVSA-N
XLogP5.72
TPSA108.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.55
LogP ≤ 55.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2Z)-5-anilino-2-(2-iminoethylidene)-1H-pyridin-3-yl]oxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide?
The IUPAC name of N-[4-[[(2Z)-5-anilino-2-(2-iminoethylidene)-1H-pyridin-3-yl]oxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide (CID 137256114) is N-[4-[[(2Z)-5-anilino-2-(2-iminoethylidene)-1H-pyridin-3-yl]oxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide.
What is the SMILES notation for N-[4-[[(2Z)-5-anilino-2-(2-iminoethylidene)-1H-pyridin-3-yl]oxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide?
The canonical SMILES for N-[4-[[(2Z)-5-anilino-2-(2-iminoethylidene)-1H-pyridin-3-yl]oxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide is [H]/N=C/C=C1\NC=C(Nc2ccccc2)C=C1Oc1ccc(NC(=O)c2cccn(-c3ccc(F)cc3)c2=O)cc1F.
What is the InChIKey of N-[4-[[(2Z)-5-anilino-2-(2-iminoethylidene)-1H-pyridin-3-yl]oxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide?
The InChIKey is KTAIWDYSELUKAJ-AOFMCKKVSA-N. The full InChI is InChI=1S/C31H23F2N5O3/c32-20-8-11-24(12-9-20)38-16-4-7-25(31(38)40)30(39)37-22-10-13-28(26(33)17-22)41-29-18-23(19-35-27(29)14-15-34)36-21-5-2-1-3-6-21/h1-19,34-36H,(H,37,39)/b27-14-,34-15+.
What are the key properties of N-[4-[[(2Z)-5-anilino-2-(2-iminoethylidene)-1H-pyridin-3-yl]oxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide?
N-[4-[[(2Z)-5-anilino-2-(2-iminoethylidene)-1H-pyridin-3-yl]oxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide has a molecular weight of 551.55 g/mol, XLogP of 5.72, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2Z)-5-anilino-2-(2-iminoethylidene)-1H-pyridin-3-yl]oxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 137256114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).