5-[3-chloro-5-[(3E,5Z)-octa-3,5,7-trien-4-yl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide

C28H29ClFN7O2 — CID 143471143

About 5-[3-chloro-5-[(3E,5Z)-octa-3,5,7-trien-4-yl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide

5-[3-chloro-5-[(3E,5Z)-octa-3,5,7-trien-4-yl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide (PubChem CID 143471143) has the molecular formula C28H29ClFN7O2 and a molecular weight of 550.04 g/mol. Its IUPAC name is 5-[3-chloro-5-[(3E,5Z)-octa-3,5,7-trien-4-yl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide.

Molecular Properties

• Compound Name: 5-[3-chloro-5-[(3E,5Z)-octa-3,5,7-trien-4-yl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide
• PubChem CID: 143471143
• Molecular Formula: C28H29ClFN7O2
• Molecular Weight: 550.04 g/mol
• Exact Mass: 549.21
• IUPAC Name: 5-[3-chloro-5-[(3E,5Z)-octa-3,5,7-trien-4-yl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide
• SMILES: C=C/C=C\C(=C/CC)c1cc(Cl)cc(Nc2ccc(C(=O)NNc3ncc(F)c(N4CCOCC4)n3)nc2)c1
• InChI: InChI=1S/C28H29ClFN7O2/c1-3-5-7-19(6-4-2)20-14-21(29)16-23(15-20)33-22-8-9-25(31-17-22)27(38)35-36-28-32-18-24(30)26(34-28)37-10-12-39-13-11-37/h3,5-9,14-18,33H,1,4,10-13H2,2H3,(H,35,38)(H,32,34,36)/b7-5-,19-6+
• InChIKey: NYAHROZLJGRQOO-XRQDTVIWSA-N
• XLogP: 5.54
• TPSA: 104.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.04
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-5-[(3E,5Z)-octa-3,5,7-trien-4-yl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide?

The IUPAC name of 5-[3-chloro-5-[(3E,5Z)-octa-3,5,7-trien-4-yl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide (CID 143471143) is 5-[3-chloro-5-[(3E,5Z)-octa-3,5,7-trien-4-yl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide.

What is the SMILES notation for 5-[3-chloro-5-[(3E,5Z)-octa-3,5,7-trien-4-yl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide?

The canonical SMILES for 5-[3-chloro-5-[(3E,5Z)-octa-3,5,7-trien-4-yl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide is C=C/C=C\C(=C/CC)c1cc(Cl)cc(Nc2ccc(C(=O)NNc3ncc(F)c(N4CCOCC4)n3)nc2)c1.

What is the InChIKey of 5-[3-chloro-5-[(3E,5Z)-octa-3,5,7-trien-4-yl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide?

The InChIKey is NYAHROZLJGRQOO-XRQDTVIWSA-N. The full InChI is InChI=1S/C28H29ClFN7O2/c1-3-5-7-19(6-4-2)20-14-21(29)16-23(15-20)33-22-8-9-25(31-17-22)27(38)35-36-28-32-18-24(30)26(34-28)37-10-12-39-13-11-37/h3,5-9,14-18,33H,1,4,10-13H2,2H3,(H,35,38)(H,32,34,36)/b7-5-,19-6+.

What are the key properties of 5-[3-chloro-5-[(3E,5Z)-octa-3,5,7-trien-4-yl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide?

5-[3-chloro-5-[(3E,5Z)-octa-3,5,7-trien-4-yl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide has a molecular weight of 550.04 g/mol, XLogP of 5.54, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-chloro-5-[(3E,5Z)-octa-3,5,7-trien-4-yl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide is sourced from PubChem (CID 143471143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).