3-[5-fluoro-2-[(2E)-2-[[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]benzamide

C24H17F4N7O — CID 58877037

About 3-[5-fluoro-2-[(2E)-2-[[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]benzamide

3-[5-fluoro-2-[(2E)-2-[[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]benzamide (PubChem CID 58877037) has the molecular formula C24H17F4N7O and a molecular weight of 495.44 g/mol. Its IUPAC name is 3-[5-fluoro-2-[(2E)-2-[[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]benzamide.

Molecular Properties

• Compound Name: 3-[5-fluoro-2-[(2E)-2-[[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]benzamide
• PubChem CID: 58877037
• Molecular Formula: C24H17F4N7O
• Molecular Weight: 495.44 g/mol
• Exact Mass: 495.14
• IUPAC Name: 3-[5-fluoro-2-[(2E)-2-[[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]benzamide
• SMILES: NC(=O)c1cccc(-c2nc(N/N=C/c3ccc(Nc4cccc(C(F)(F)F)c4)cn3)ncc2F)c1
• InChI: InChI=1S/C24H17F4N7O/c25-20-13-31-23(34-21(20)14-3-1-4-15(9-14)22(29)36)35-32-12-18-7-8-19(11-30-18)33-17-6-2-5-16(10-17)24(26,27)28/h1-13,33H,(H2,29,36)(H,31,34,35)/b32-12+
• InChIKey: FGKGOWOWTNEMFQ-DPWJMMOYSA-N
• XLogP: 4.99
• TPSA: 118.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.44
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 3-[5-fluoro-2-[(2E)-2-[[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]benzamide?

The IUPAC name of 3-[5-fluoro-2-[(2E)-2-[[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]benzamide (CID 58877037) is 3-[5-fluoro-2-[(2E)-2-[[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]benzamide.

What is the SMILES notation for 3-[5-fluoro-2-[(2E)-2-[[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]benzamide?

The canonical SMILES for 3-[5-fluoro-2-[(2E)-2-[[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]benzamide is NC(=O)c1cccc(-c2nc(N/N=C/c3ccc(Nc4cccc(C(F)(F)F)c4)cn3)ncc2F)c1.

What is the InChIKey of 3-[5-fluoro-2-[(2E)-2-[[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]benzamide?

The InChIKey is FGKGOWOWTNEMFQ-DPWJMMOYSA-N. The full InChI is InChI=1S/C24H17F4N7O/c25-20-13-31-23(34-21(20)14-3-1-4-15(9-14)22(29)36)35-32-12-18-7-8-19(11-30-18)33-17-6-2-5-16(10-17)24(26,27)28/h1-13,33H,(H2,29,36)(H,31,34,35)/b32-12+.

What are the key properties of 3-[5-fluoro-2-[(2E)-2-[[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]benzamide?

3-[5-fluoro-2-[(2E)-2-[[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]benzamide has a molecular weight of 495.44 g/mol, XLogP of 4.99, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-fluoro-2-[(2E)-2-[[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 58877037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).