2-[[(3R,4R)-1-(2-fluoroprop-2-enoyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]amino]pyrimidine-5-carbonitrile

C20H17F4N5O2 — CID 166101038

About 2-[[(3R,4R)-1-(2-fluoroprop-2-enoyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]amino]pyrimidine-5-carbonitrile

2-[[(3R,4R)-1-(2-fluoroprop-2-enoyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]amino]pyrimidine-5-carbonitrile (PubChem CID 166101038) has the molecular formula C20H17F4N5O2 and a molecular weight of 435.38 g/mol. Its IUPAC name is 2-[[(3R,4R)-1-(2-fluoroprop-2-enoyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[[(3R,4R)-1-(2-fluoroprop-2-enoyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]amino]pyrimidine-5-carbonitrile
• PubChem CID: 166101038
• Molecular Formula: C20H17F4N5O2
• Molecular Weight: 435.38 g/mol
• Exact Mass: 435.13
• IUPAC Name: 2-[[(3R,4R)-1-(2-fluoroprop-2-enoyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]amino]pyrimidine-5-carbonitrile
• SMILES: C=C(F)C(=O)N1C[C@@H](Nc2ncc(C#N)cn2)[C@H](OCc2ccc(C(F)(F)F)cc2)C1
• InChI: InChI=1S/C20H17F4N5O2/c1-12(21)18(30)29-9-16(28-19-26-7-14(6-25)8-27-19)17(10-29)31-11-13-2-4-15(5-3-13)20(22,23)24/h2-5,7-8,16-17H,1,9-11H2,(H,26,27,28)/t16-,17-/m1/s1
• InChIKey: JINQEPBPDUAZTA-IAGOWNOFSA-N
• XLogP: 3.06
• TPSA: 91.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.38
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
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 2-[[(3R,4R)-1-(2-fluoroprop-2-enoyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]amino]pyrimidine-5-carbonitrile?

The IUPAC name of 2-[[(3R,4R)-1-(2-fluoroprop-2-enoyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]amino]pyrimidine-5-carbonitrile (CID 166101038) is 2-[[(3R,4R)-1-(2-fluoroprop-2-enoyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]amino]pyrimidine-5-carbonitrile.

What is the SMILES notation for 2-[[(3R,4R)-1-(2-fluoroprop-2-enoyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]amino]pyrimidine-5-carbonitrile?

The canonical SMILES for 2-[[(3R,4R)-1-(2-fluoroprop-2-enoyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]amino]pyrimidine-5-carbonitrile is C=C(F)C(=O)N1C[C@@H](Nc2ncc(C#N)cn2)[C@H](OCc2ccc(C(F)(F)F)cc2)C1.

What is the InChIKey of 2-[[(3R,4R)-1-(2-fluoroprop-2-enoyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]amino]pyrimidine-5-carbonitrile?

The InChIKey is JINQEPBPDUAZTA-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H17F4N5O2/c1-12(21)18(30)29-9-16(28-19-26-7-14(6-25)8-27-19)17(10-29)31-11-13-2-4-15(5-3-13)20(22,23)24/h2-5,7-8,16-17H,1,9-11H2,(H,26,27,28)/t16-,17-/m1/s1.

What are the key properties of 2-[[(3R,4R)-1-(2-fluoroprop-2-enoyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]amino]pyrimidine-5-carbonitrile?

2-[[(3R,4R)-1-(2-fluoroprop-2-enoyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]amino]pyrimidine-5-carbonitrile has a molecular weight of 435.38 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3R,4R)-1-(2-fluoroprop-2-enoyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 166101038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).