N-[1-[5-(1-fluoroethyl)-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-3-pyridinyl]ethenyl]-2-methylsulfanylpyridin-4-amine

C22H22F2N4OS — CID 171072194

IUPACN-[1-[5-(1-fluoroethyl)-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-3-pyridinyl]ethenyl]-2-methylsulfanylpyridin-4-amine
SMILESC=C(Nc1ccnc(SC)c1)c1c(Oc2ccc(F)nc2C)ncc(C(C)F)c1C
InChIInChI=1S/C22H22F2N4OS/c1-12-17(13(2)23)11-26-22(29-18-6-7-19(24)28-14(18)3)21(12)15(4)27-16-8-9-25-20(10-16)30-5/h6-11,13H,4H2,1-3,5H3,(H,25,27)
InChIKeySSTPRMDCJYRLMQ-UHFFFAOYSA-N
MW428.51 g/mol
LogP6.26
Rot. Bonds7

About N-[1-[5-(1-fluoroethyl)-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-3-pyridinyl]ethenyl]-2-methylsulfanylpyridin-4-amine

N-[1-[5-(1-fluoroethyl)-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-3-pyridinyl]ethenyl]-2-methylsulfanylpyridin-4-amine (PubChem CID 171072194) has the molecular formula C22H22F2N4OS and a molecular weight of 428.51 g/mol. Its IUPAC name is N-[1-[5-(1-fluoroethyl)-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-3-pyridinyl]ethenyl]-2-methylsulfanylpyridin-4-amine.

Molecular Properties

Compound NameN-[1-[5-(1-fluoroethyl)-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-3-pyridinyl]ethenyl]-2-methylsulfanylpyridin-4-amine
PubChem CID171072194
Molecular FormulaC22H22F2N4OS
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC NameN-[1-[5-(1-fluoroethyl)-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-3-pyridinyl]ethenyl]-2-methylsulfanylpyridin-4-amine
SMILESC=C(Nc1ccnc(SC)c1)c1c(Oc2ccc(F)nc2C)ncc(C(C)F)c1C
InChIInChI=1S/C22H22F2N4OS/c1-12-17(13(2)23)11-26-22(29-18-6-7-19(24)28-14(18)3)21(12)15(4)27-16-8-9-25-20(10-16)30-5/h6-11,13H,4H2,1-3,5H3,(H,25,27)
InChIKeySSTPRMDCJYRLMQ-UHFFFAOYSA-N
XLogP6.26
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.51
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-(1-fluoroethyl)-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-3-pyridinyl]ethenyl]-2-methylsulfanylpyridin-4-amine?
The IUPAC name of N-[1-[5-(1-fluoroethyl)-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-3-pyridinyl]ethenyl]-2-methylsulfanylpyridin-4-amine (CID 171072194) is N-[1-[5-(1-fluoroethyl)-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-3-pyridinyl]ethenyl]-2-methylsulfanylpyridin-4-amine.
What is the SMILES notation for N-[1-[5-(1-fluoroethyl)-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-3-pyridinyl]ethenyl]-2-methylsulfanylpyridin-4-amine?
The canonical SMILES for N-[1-[5-(1-fluoroethyl)-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-3-pyridinyl]ethenyl]-2-methylsulfanylpyridin-4-amine is C=C(Nc1ccnc(SC)c1)c1c(Oc2ccc(F)nc2C)ncc(C(C)F)c1C.
What is the InChIKey of N-[1-[5-(1-fluoroethyl)-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-3-pyridinyl]ethenyl]-2-methylsulfanylpyridin-4-amine?
The InChIKey is SSTPRMDCJYRLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4OS/c1-12-17(13(2)23)11-26-22(29-18-6-7-19(24)28-14(18)3)21(12)15(4)27-16-8-9-25-20(10-16)30-5/h6-11,13H,4H2,1-3,5H3,(H,25,27).
What are the key properties of N-[1-[5-(1-fluoroethyl)-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-3-pyridinyl]ethenyl]-2-methylsulfanylpyridin-4-amine?
N-[1-[5-(1-fluoroethyl)-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-3-pyridinyl]ethenyl]-2-methylsulfanylpyridin-4-amine has a molecular weight of 428.51 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-(1-fluoroethyl)-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-3-pyridinyl]ethenyl]-2-methylsulfanylpyridin-4-amine is sourced from PubChem (CID 171072194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).