N-[2-[5-chloro-6-(5-fluoro-2-hydroxyphenyl)-2-(N-formyl-2-propan-2-ylanilino)-3-pyridinyl]propyl]-N-[2-(methylamino)ethyl]prop-2-enamide

C30H34ClFN4O3 — CID 170280374

About N-[2-[5-chloro-6-(5-fluoro-2-hydroxyphenyl)-2-(N-formyl-2-propan-2-ylanilino)-3-pyridinyl]propyl]-N-[2-(methylamino)ethyl]prop-2-enamide

N-[2-[5-chloro-6-(5-fluoro-2-hydroxyphenyl)-2-(N-formyl-2-propan-2-ylanilino)-3-pyridinyl]propyl]-N-[2-(methylamino)ethyl]prop-2-enamide (PubChem CID 170280374) has the molecular formula C30H34ClFN4O3 and a molecular weight of 553.08 g/mol. Its IUPAC name is N-[2-[5-chloro-6-(5-fluoro-2-hydroxyphenyl)-2-(N-formyl-2-propan-2-ylanilino)-3-pyridinyl]propyl]-N-[2-(methylamino)ethyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[5-chloro-6-(5-fluoro-2-hydroxyphenyl)-2-(N-formyl-2-propan-2-ylanilino)-3-pyridinyl]propyl]-N-[2-(methylamino)ethyl]prop-2-enamide
• PubChem CID: 170280374
• Molecular Formula: C30H34ClFN4O3
• Molecular Weight: 553.08 g/mol
• Exact Mass: 552.23
• IUPAC Name: N-[2-[5-chloro-6-(5-fluoro-2-hydroxyphenyl)-2-(N-formyl-2-propan-2-ylanilino)-3-pyridinyl]propyl]-N-[2-(methylamino)ethyl]prop-2-enamide
• SMILES: C=CC(=O)N(CCNC)CC(C)c1cc(Cl)c(-c2cc(F)ccc2O)nc1N(C=O)c1ccccc1C(C)C
• InChI: InChI=1S/C30H34ClFN4O3/c1-6-28(39)35(14-13-33-5)17-20(4)23-16-25(31)29(24-15-21(32)11-12-27(24)38)34-30(23)36(18-37)26-10-8-7-9-22(26)19(2)3/h6-12,15-16,18-20,33,38H,1,13-14,17H2,2-5H3
• InChIKey: HMXVGDWNVLKJMB-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 85.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.08
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-chloro-6-(5-fluoro-2-hydroxyphenyl)-2-(N-formyl-2-propan-2-ylanilino)-3-pyridinyl]propyl]-N-[2-(methylamino)ethyl]prop-2-enamide?

The IUPAC name of N-[2-[5-chloro-6-(5-fluoro-2-hydroxyphenyl)-2-(N-formyl-2-propan-2-ylanilino)-3-pyridinyl]propyl]-N-[2-(methylamino)ethyl]prop-2-enamide (CID 170280374) is N-[2-[5-chloro-6-(5-fluoro-2-hydroxyphenyl)-2-(N-formyl-2-propan-2-ylanilino)-3-pyridinyl]propyl]-N-[2-(methylamino)ethyl]prop-2-enamide.

What is the SMILES notation for N-[2-[5-chloro-6-(5-fluoro-2-hydroxyphenyl)-2-(N-formyl-2-propan-2-ylanilino)-3-pyridinyl]propyl]-N-[2-(methylamino)ethyl]prop-2-enamide?

The canonical SMILES for N-[2-[5-chloro-6-(5-fluoro-2-hydroxyphenyl)-2-(N-formyl-2-propan-2-ylanilino)-3-pyridinyl]propyl]-N-[2-(methylamino)ethyl]prop-2-enamide is C=CC(=O)N(CCNC)CC(C)c1cc(Cl)c(-c2cc(F)ccc2O)nc1N(C=O)c1ccccc1C(C)C.

What is the InChIKey of N-[2-[5-chloro-6-(5-fluoro-2-hydroxyphenyl)-2-(N-formyl-2-propan-2-ylanilino)-3-pyridinyl]propyl]-N-[2-(methylamino)ethyl]prop-2-enamide?

The InChIKey is HMXVGDWNVLKJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClFN4O3/c1-6-28(39)35(14-13-33-5)17-20(4)23-16-25(31)29(24-15-21(32)11-12-27(24)38)34-30(23)36(18-37)26-10-8-7-9-22(26)19(2)3/h6-12,15-16,18-20,33,38H,1,13-14,17H2,2-5H3.

What are the key properties of N-[2-[5-chloro-6-(5-fluoro-2-hydroxyphenyl)-2-(N-formyl-2-propan-2-ylanilino)-3-pyridinyl]propyl]-N-[2-(methylamino)ethyl]prop-2-enamide?

N-[2-[5-chloro-6-(5-fluoro-2-hydroxyphenyl)-2-(N-formyl-2-propan-2-ylanilino)-3-pyridinyl]propyl]-N-[2-(methylamino)ethyl]prop-2-enamide has a molecular weight of 553.08 g/mol, XLogP of 6.00, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-chloro-6-(5-fluoro-2-hydroxyphenyl)-2-(N-formyl-2-propan-2-ylanilino)-3-pyridinyl]propyl]-N-[2-(methylamino)ethyl]prop-2-enamide is sourced from PubChem (CID 170280374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).