1-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]-3-[2-iodo-4-(trifluoromethyl)phenyl]urea

C20H14F3IN6O — CID 171409333

About 1-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]-3-[2-iodo-4-(trifluoromethyl)phenyl]urea

1-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]-3-[2-iodo-4-(trifluoromethyl)phenyl]urea (PubChem CID 171409333) has the molecular formula C20H14F3IN6O and a molecular weight of 538.27 g/mol. Its IUPAC name is 1-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]-3-[2-iodo-4-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]-3-[2-iodo-4-(trifluoromethyl)phenyl]urea
• PubChem CID: 171409333
• Molecular Formula: C20H14F3IN6O
• Molecular Weight: 538.27 g/mol
• Exact Mass: 538.02
• IUPAC Name: 1-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]-3-[2-iodo-4-(trifluoromethyl)phenyl]urea
• SMILES: C[C@H](NC(=O)Nc1ccc(C(F)(F)F)cc1I)c1nccnc1-c1ccc(C#N)cn1
• InChI: InChI=1S/C20H14F3IN6O/c1-11(17-18(27-7-6-26-17)16-4-2-12(9-25)10-28-16)29-19(31)30-15-5-3-13(8-14(15)24)20(21,22)23/h2-8,10-11H,1H3,(H2,29,30,31)/t11-/m0/s1
• InChIKey: GPDJUYRTNYFKDA-NSHDSACASA-N
• XLogP: 4.92
• TPSA: 103.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.27
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]-3-[2-iodo-4-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]-3-[2-iodo-4-(trifluoromethyl)phenyl]urea (CID 171409333) is 1-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]-3-[2-iodo-4-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]-3-[2-iodo-4-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]-3-[2-iodo-4-(trifluoromethyl)phenyl]urea is C[C@H](NC(=O)Nc1ccc(C(F)(F)F)cc1I)c1nccnc1-c1ccc(C#N)cn1.

What is the InChIKey of 1-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]-3-[2-iodo-4-(trifluoromethyl)phenyl]urea?

The InChIKey is GPDJUYRTNYFKDA-NSHDSACASA-N. The full InChI is InChI=1S/C20H14F3IN6O/c1-11(17-18(27-7-6-26-17)16-4-2-12(9-25)10-28-16)29-19(31)30-15-5-3-13(8-14(15)24)20(21,22)23/h2-8,10-11H,1H3,(H2,29,30,31)/t11-/m0/s1.

What are the key properties of 1-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]-3-[2-iodo-4-(trifluoromethyl)phenyl]urea?

1-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]-3-[2-iodo-4-(trifluoromethyl)phenyl]urea has a molecular weight of 538.27 g/mol, XLogP of 4.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]-3-[2-iodo-4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 171409333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).