1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-7-iodo-3,4-dihydro-2H-pyrido[2,3-b]pyrazine

C15H12F4IN3 — CID 141188195

IUPAC1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-7-iodo-3,4-dihydro-2H-pyrido[2,3-b]pyrazine
SMILESFc1ccc(C(F)(F)F)c(CN2CCNc3ncc(I)cc32)c1
InChIInChI=1S/C15H12F4IN3/c16-10-1-2-12(15(17,18)19)9(5-10)8-23-4-3-21-14-13(23)6-11(20)7-22-14/h1-2,5-7H,3-4,8H2,(H,21,22)
InChIKeyISEOUHMNSPIOLH-UHFFFAOYSA-N
MW437.18 g/mol
LogP4.28
Rot. Bonds2

About 1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-7-iodo-3,4-dihydro-2H-pyrido[2,3-b]pyrazine

1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-7-iodo-3,4-dihydro-2H-pyrido[2,3-b]pyrazine (PubChem CID 141188195) has the molecular formula C15H12F4IN3 and a molecular weight of 437.18 g/mol. Its IUPAC name is 1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-7-iodo-3,4-dihydro-2H-pyrido[2,3-b]pyrazine.

Molecular Properties

Compound Name1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-7-iodo-3,4-dihydro-2H-pyrido[2,3-b]pyrazine
PubChem CID141188195
Molecular FormulaC15H12F4IN3
Molecular Weight437.18 g/mol
Exact Mass437.00
IUPAC Name1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-7-iodo-3,4-dihydro-2H-pyrido[2,3-b]pyrazine
SMILESFc1ccc(C(F)(F)F)c(CN2CCNc3ncc(I)cc32)c1
InChIInChI=1S/C15H12F4IN3/c16-10-1-2-12(15(17,18)19)9(5-10)8-23-4-3-21-14-13(23)6-11(20)7-22-14/h1-2,5-7H,3-4,8H2,(H,21,22)
InChIKeyISEOUHMNSPIOLH-UHFFFAOYSA-N
XLogP4.28
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.18
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-7-iodo-3,4-dihydro-2H-pyrido[2,3-b]pyrazine?
The IUPAC name of 1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-7-iodo-3,4-dihydro-2H-pyrido[2,3-b]pyrazine (CID 141188195) is 1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-7-iodo-3,4-dihydro-2H-pyrido[2,3-b]pyrazine.
What is the SMILES notation for 1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-7-iodo-3,4-dihydro-2H-pyrido[2,3-b]pyrazine?
The canonical SMILES for 1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-7-iodo-3,4-dihydro-2H-pyrido[2,3-b]pyrazine is Fc1ccc(C(F)(F)F)c(CN2CCNc3ncc(I)cc32)c1.
What is the InChIKey of 1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-7-iodo-3,4-dihydro-2H-pyrido[2,3-b]pyrazine?
The InChIKey is ISEOUHMNSPIOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F4IN3/c16-10-1-2-12(15(17,18)19)9(5-10)8-23-4-3-21-14-13(23)6-11(20)7-22-14/h1-2,5-7H,3-4,8H2,(H,21,22).
What are the key properties of 1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-7-iodo-3,4-dihydro-2H-pyrido[2,3-b]pyrazine?
1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-7-iodo-3,4-dihydro-2H-pyrido[2,3-b]pyrazine has a molecular weight of 437.18 g/mol, XLogP of 4.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-7-iodo-3,4-dihydro-2H-pyrido[2,3-b]pyrazine is sourced from PubChem (CID 141188195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).