1-[(3R,4R)-3-[(5-morpholin-4-ylpyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one

C23H26F3N5O3 — CID 166100935

About 1-[(3R,4R)-3-[(5-morpholin-4-ylpyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3R,4R)-3-[(5-morpholin-4-ylpyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 166100935) has the molecular formula C23H26F3N5O3 and a molecular weight of 477.49 g/mol. Its IUPAC name is 1-[(3R,4R)-3-[(5-morpholin-4-ylpyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3R,4R)-3-[(5-morpholin-4-ylpyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 166100935
• Molecular Formula: C23H26F3N5O3
• Molecular Weight: 477.49 g/mol
• Exact Mass: 477.20
• IUPAC Name: 1-[(3R,4R)-3-[(5-morpholin-4-ylpyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C[C@@H](Nc2ncc(N3CCOCC3)cn2)[C@H](OCc2ccc(C(F)(F)F)cc2)C1
• InChI: InChI=1S/C23H26F3N5O3/c1-2-21(32)31-13-19(29-22-27-11-18(12-28-22)30-7-9-33-10-8-30)20(14-31)34-15-16-3-5-17(6-4-16)23(24,25)26/h2-6,11-12,19-20H,1,7-10,13-15H2,(H,27,28,29)/t19-,20-/m1/s1
• InChIKey: JVZDPYYMVDAJSL-WOJBJXKFSA-N
• XLogP: 2.73
• TPSA: 79.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.49
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-[(5-morpholin-4-ylpyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3R,4R)-3-[(5-morpholin-4-ylpyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one (CID 166100935) is 1-[(3R,4R)-3-[(5-morpholin-4-ylpyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3R,4R)-3-[(5-morpholin-4-ylpyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3R,4R)-3-[(5-morpholin-4-ylpyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@@H](Nc2ncc(N3CCOCC3)cn2)[C@H](OCc2ccc(C(F)(F)F)cc2)C1.

What is the InChIKey of 1-[(3R,4R)-3-[(5-morpholin-4-ylpyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is JVZDPYYMVDAJSL-WOJBJXKFSA-N. The full InChI is InChI=1S/C23H26F3N5O3/c1-2-21(32)31-13-19(29-22-27-11-18(12-28-22)30-7-9-33-10-8-30)20(14-31)34-15-16-3-5-17(6-4-16)23(24,25)26/h2-6,11-12,19-20H,1,7-10,13-15H2,(H,27,28,29)/t19-,20-/m1/s1.

What are the key properties of 1-[(3R,4R)-3-[(5-morpholin-4-ylpyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one?

1-[(3R,4R)-3-[(5-morpholin-4-ylpyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 477.49 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,4R)-3-[(5-morpholin-4-ylpyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166100935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).