5-[3-[(5-morpholin-4-yl-2-pyridinyl)amino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

C25H22F3N5O3 — CID 155125561

About 5-[3-[(5-morpholin-4-yl-2-pyridinyl)amino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

5-[3-[(5-morpholin-4-yl-2-pyridinyl)amino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 155125561) has the molecular formula C25H22F3N5O3 and a molecular weight of 497.48 g/mol. Its IUPAC name is 5-[3-[(5-morpholin-4-yl-2-pyridinyl)amino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[3-[(5-morpholin-4-yl-2-pyridinyl)amino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
• PubChem CID: 155125561
• Molecular Formula: C25H22F3N5O3
• Molecular Weight: 497.48 g/mol
• Exact Mass: 497.17
• IUPAC Name: 5-[3-[(5-morpholin-4-yl-2-pyridinyl)amino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
• SMILES: O=C(C=Cc1cncc(C(=O)Nc2cccc(C(F)(F)F)c2)c1)Nc1ccc(N2CCOCC2)cn1
• InChI: InChI=1S/C25H22F3N5O3/c26-25(27,28)19-2-1-3-20(13-19)31-24(35)18-12-17(14-29-15-18)4-7-23(34)32-22-6-5-21(16-30-22)33-8-10-36-11-9-33/h1-7,12-16H,8-11H2,(H,31,35)(H,30,32,34)
• InChIKey: KTZMXFOSHWJDJT-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 96.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.48
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(5-morpholin-4-yl-2-pyridinyl)amino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

The IUPAC name of 5-[3-[(5-morpholin-4-yl-2-pyridinyl)amino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 155125561) is 5-[3-[(5-morpholin-4-yl-2-pyridinyl)amino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

What is the SMILES notation for 5-[3-[(5-morpholin-4-yl-2-pyridinyl)amino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

The canonical SMILES for 5-[3-[(5-morpholin-4-yl-2-pyridinyl)amino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is O=C(C=Cc1cncc(C(=O)Nc2cccc(C(F)(F)F)c2)c1)Nc1ccc(N2CCOCC2)cn1.

What is the InChIKey of 5-[3-[(5-morpholin-4-yl-2-pyridinyl)amino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

The InChIKey is KTZMXFOSHWJDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O3/c26-25(27,28)19-2-1-3-20(13-19)31-24(35)18-12-17(14-29-15-18)4-7-23(34)32-22-6-5-21(16-30-22)33-8-10-36-11-9-33/h1-7,12-16H,8-11H2,(H,31,35)(H,30,32,34).

What are the key properties of 5-[3-[(5-morpholin-4-yl-2-pyridinyl)amino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

5-[3-[(5-morpholin-4-yl-2-pyridinyl)amino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 497.48 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(5-morpholin-4-yl-2-pyridinyl)amino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 155125561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).