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

C23H26F3N5O3 — CID 166100608

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

1-[(3R,4R)-3-[[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 166100608) has the molecular formula C23H26F3N5O3 and a molecular weight of 477.49 g/mol. Its IUPAC name is 1-[(3R,4R)-3-[[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3R,4R)-3-[[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 166100608
• Molecular Formula: C23H26F3N5O3
• Molecular Weight: 477.49 g/mol
• Exact Mass: 477.20
• IUPAC Name: 1-[(3R,4R)-3-[[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C[C@@H](Nc2nccc(N3CCC(O)C3)n2)[C@H](OCc2ccc(C(F)(F)F)cc2)C1
• InChI: InChI=1S/C23H26F3N5O3/c1-2-21(33)31-12-18(28-22-27-9-7-20(29-22)30-10-8-17(32)11-30)19(13-31)34-14-15-3-5-16(6-4-15)23(24,25)26/h2-7,9,17-19,32H,1,8,10-14H2,(H,27,28,29)/t17?,18-,19-/m1/s1
• InChIKey: PILLSJOVMKHFFZ-OMKBGSMGSA-N
• XLogP: 2.46
• TPSA: 90.82 Ų
• H-Bond Donors: 2
• 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	2.46
H-Bond Donors ≤ 5	2
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-[[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3R,4R)-3-[[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one (CID 166100608) is 1-[(3R,4R)-3-[[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-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-[[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3R,4R)-3-[[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@@H](Nc2nccc(N3CCC(O)C3)n2)[C@H](OCc2ccc(C(F)(F)F)cc2)C1.

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

The InChIKey is PILLSJOVMKHFFZ-OMKBGSMGSA-N. The full InChI is InChI=1S/C23H26F3N5O3/c1-2-21(33)31-12-18(28-22-27-9-7-20(29-22)30-10-8-17(32)11-30)19(13-31)34-14-15-3-5-16(6-4-15)23(24,25)26/h2-7,9,17-19,32H,1,8,10-14H2,(H,27,28,29)/t17?,18-,19-/m1/s1.

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

1-[(3R,4R)-3-[[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-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 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,4R)-3-[[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166100608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).