N-[(Z)-[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylideneamino]-3-(2,5-dimethylpyrrol-1-yl)benzamide

C24H19ClFN5O2 — CID 6150448

About N-[(Z)-[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylideneamino]-3-(2,5-dimethylpyrrol-1-yl)benzamide

N-[(Z)-[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylideneamino]-3-(2,5-dimethylpyrrol-1-yl)benzamide (PubChem CID 6150448) has the molecular formula C24H19ClFN5O2 and a molecular weight of 463.90 g/mol. Its IUPAC name is N-[(Z)-[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylideneamino]-3-(2,5-dimethylpyrrol-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[(Z)-[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylideneamino]-3-(2,5-dimethylpyrrol-1-yl)benzamide
• PubChem CID: 6150448
• Molecular Formula: C24H19ClFN5O2
• Molecular Weight: 463.90 g/mol
• Exact Mass: 463.12
• IUPAC Name: N-[(Z)-[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylideneamino]-3-(2,5-dimethylpyrrol-1-yl)benzamide
• SMILES: Cc1ccc(C)n1-c1cccc(C(=O)N/N=C\c2cccc(Oc3nc(Cl)ncc3F)c2)c1
• InChI: InChI=1S/C24H19ClFN5O2/c1-15-9-10-16(2)31(15)19-7-4-6-18(12-19)22(32)30-28-13-17-5-3-8-20(11-17)33-23-21(26)14-27-24(25)29-23/h3-14H,1-2H3,(H,30,32)/b28-13-
• InChIKey: IBTBNWZLTFOUOW-QDTIIGTASA-N
• XLogP: 5.23
• TPSA: 81.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.90
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylideneamino]-3-(2,5-dimethylpyrrol-1-yl)benzamide?

The IUPAC name of N-[(Z)-[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylideneamino]-3-(2,5-dimethylpyrrol-1-yl)benzamide (CID 6150448) is N-[(Z)-[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylideneamino]-3-(2,5-dimethylpyrrol-1-yl)benzamide.

What is the SMILES notation for N-[(Z)-[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylideneamino]-3-(2,5-dimethylpyrrol-1-yl)benzamide?

The canonical SMILES for N-[(Z)-[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylideneamino]-3-(2,5-dimethylpyrrol-1-yl)benzamide is Cc1ccc(C)n1-c1cccc(C(=O)N/N=C\c2cccc(Oc3nc(Cl)ncc3F)c2)c1.

What is the InChIKey of N-[(Z)-[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylideneamino]-3-(2,5-dimethylpyrrol-1-yl)benzamide?

The InChIKey is IBTBNWZLTFOUOW-QDTIIGTASA-N. The full InChI is InChI=1S/C24H19ClFN5O2/c1-15-9-10-16(2)31(15)19-7-4-6-18(12-19)22(32)30-28-13-17-5-3-8-20(11-17)33-23-21(26)14-27-24(25)29-23/h3-14H,1-2H3,(H,30,32)/b28-13-.

What are the key properties of N-[(Z)-[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylideneamino]-3-(2,5-dimethylpyrrol-1-yl)benzamide?

N-[(Z)-[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylideneamino]-3-(2,5-dimethylpyrrol-1-yl)benzamide has a molecular weight of 463.90 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylideneamino]-3-(2,5-dimethylpyrrol-1-yl)benzamide is sourced from PubChem (CID 6150448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).