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

C20H14F3IN6O — CID 171409333

IUPAC1-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]-3-[2-iodo-4-(trifluoromethyl)phenyl]urea
SMILESC[C@H](NC(=O)Nc1ccc(C(F)(F)F)cc1I)c1nccnc1-c1ccc(C#N)cn1
InChIInChI=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
InChIKeyGPDJUYRTNYFKDA-NSHDSACASA-N
MW538.27 g/mol
LogP4.92
Rot. Bonds4

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 Name1-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]-3-[2-iodo-4-(trifluoromethyl)phenyl]urea
PubChem CID171409333
Molecular FormulaC20H14F3IN6O
Molecular Weight538.27 g/mol
Exact Mass538.02
IUPAC Name1-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]-3-[2-iodo-4-(trifluoromethyl)phenyl]urea
SMILESC[C@H](NC(=O)Nc1ccc(C(F)(F)F)cc1I)c1nccnc1-c1ccc(C#N)cn1
InChIInChI=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
InChIKeyGPDJUYRTNYFKDA-NSHDSACASA-N
XLogP4.92
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.27
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).