4-[2-[4-[[6-chloro-4-(methylsulfanylmethyl)-2-pyridinyl]oxy]butoxy]-4-fluorophenyl]-5-fluoropyridin-2-amine

C22H22ClF2N3O2S — CID 118437102

IUPAC4-[2-[4-[[6-chloro-4-(methylsulfanylmethyl)-2-pyridinyl]oxy]butoxy]-4-fluorophenyl]-5-fluoropyridin-2-amine
SMILESCSCc1cc(Cl)nc(OCCCCOc2cc(F)ccc2-c2cc(N)ncc2F)c1
InChIInChI=1S/C22H22ClF2N3O2S/c1-31-13-14-8-20(23)28-22(9-14)30-7-3-2-6-29-19-10-15(24)4-5-16(19)17-11-21(26)27-12-18(17)25/h4-5,8-12H,2-3,6-7,13H2,1H3,(H2,26,27)
InChIKeyNCLDNXJFOHCTPX-UHFFFAOYSA-N
MW465.95 g/mol
LogP5.76
Rot. Bonds10

About 4-[2-[4-[[6-chloro-4-(methylsulfanylmethyl)-2-pyridinyl]oxy]butoxy]-4-fluorophenyl]-5-fluoropyridin-2-amine

4-[2-[4-[[6-chloro-4-(methylsulfanylmethyl)-2-pyridinyl]oxy]butoxy]-4-fluorophenyl]-5-fluoropyridin-2-amine (PubChem CID 118437102) has the molecular formula C22H22ClF2N3O2S and a molecular weight of 465.95 g/mol. Its IUPAC name is 4-[2-[4-[[6-chloro-4-(methylsulfanylmethyl)-2-pyridinyl]oxy]butoxy]-4-fluorophenyl]-5-fluoropyridin-2-amine.

Molecular Properties

Compound Name4-[2-[4-[[6-chloro-4-(methylsulfanylmethyl)-2-pyridinyl]oxy]butoxy]-4-fluorophenyl]-5-fluoropyridin-2-amine
PubChem CID118437102
Molecular FormulaC22H22ClF2N3O2S
Molecular Weight465.95 g/mol
Exact Mass465.11
IUPAC Name4-[2-[4-[[6-chloro-4-(methylsulfanylmethyl)-2-pyridinyl]oxy]butoxy]-4-fluorophenyl]-5-fluoropyridin-2-amine
SMILESCSCc1cc(Cl)nc(OCCCCOc2cc(F)ccc2-c2cc(N)ncc2F)c1
InChIInChI=1S/C22H22ClF2N3O2S/c1-31-13-14-8-20(23)28-22(9-14)30-7-3-2-6-29-19-10-15(24)4-5-16(19)17-11-21(26)27-12-18(17)25/h4-5,8-12H,2-3,6-7,13H2,1H3,(H2,26,27)
InChIKeyNCLDNXJFOHCTPX-UHFFFAOYSA-N
XLogP5.76
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.95
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[2-[4-[[6-chloro-4-(methylsulfanylmethyl)-2-pyridinyl]oxy]butoxy]-4-fluorophenyl]-5-fluoropyridin-2-amine with MolForge

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Related Compounds

6-fluoro-N-[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]-4-(methylsulfanylmethyl)pyridin-2-amine
CID 90104258
tert-butyl N-[[2-[4-[5-(2-amino-5-fluoro-4-pyridinyl)-2-fluorophenoxy]butoxy]-6-chloro-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
CID 142438638
5-fluoro-4-(4-fluoro-2-methoxyphenyl)-1-[3-methyl-5-(methylsulfanylmethyl)phenyl]-2H-pyrimidine
CID 141427764
2-chloro-5-fluoro-4-(4-fluoro-2-propylphenyl)pyridine
CID 90129092
1-chloro-4-fluoro-2-octoxybenzene
CID 114264358
5-(4-fluorophenyl)-4-methoxypyridin-2-amine
CID 171390992
4-chloro-2-methylsulfanyl-6-(3,3,3-trifluoropropoxy)pyrimidine
CID 82955064
4-(2-chloro-4-fluorophenoxy)butan-1-amine
CID 60971169
3-(5-fluoro-2-methoxyphenoxy)propan-1-amine
CID 15034471
methyl 2-amino-5-(2,4-difluorophenyl)pyridine-4-carboxylate
CID 172649615
3-chloro-5-(chloromethyl)-2-(2,5-difluorophenoxy)pyridine
CID 63269403
N-[[3-amino-5-[3-[2-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluorophenoxy]propoxy]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide
CID 126501472

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[6-chloro-4-(methylsulfanylmethyl)-2-pyridinyl]oxy]butoxy]-4-fluorophenyl]-5-fluoropyridin-2-amine?
The IUPAC name of 4-[2-[4-[[6-chloro-4-(methylsulfanylmethyl)-2-pyridinyl]oxy]butoxy]-4-fluorophenyl]-5-fluoropyridin-2-amine (CID 118437102) is 4-[2-[4-[[6-chloro-4-(methylsulfanylmethyl)-2-pyridinyl]oxy]butoxy]-4-fluorophenyl]-5-fluoropyridin-2-amine.
What is the SMILES notation for 4-[2-[4-[[6-chloro-4-(methylsulfanylmethyl)-2-pyridinyl]oxy]butoxy]-4-fluorophenyl]-5-fluoropyridin-2-amine?
The canonical SMILES for 4-[2-[4-[[6-chloro-4-(methylsulfanylmethyl)-2-pyridinyl]oxy]butoxy]-4-fluorophenyl]-5-fluoropyridin-2-amine is CSCc1cc(Cl)nc(OCCCCOc2cc(F)ccc2-c2cc(N)ncc2F)c1.
What is the InChIKey of 4-[2-[4-[[6-chloro-4-(methylsulfanylmethyl)-2-pyridinyl]oxy]butoxy]-4-fluorophenyl]-5-fluoropyridin-2-amine?
The InChIKey is NCLDNXJFOHCTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF2N3O2S/c1-31-13-14-8-20(23)28-22(9-14)30-7-3-2-6-29-19-10-15(24)4-5-16(19)17-11-21(26)27-12-18(17)25/h4-5,8-12H,2-3,6-7,13H2,1H3,(H2,26,27).
What are the key properties of 4-[2-[4-[[6-chloro-4-(methylsulfanylmethyl)-2-pyridinyl]oxy]butoxy]-4-fluorophenyl]-5-fluoropyridin-2-amine?
4-[2-[4-[[6-chloro-4-(methylsulfanylmethyl)-2-pyridinyl]oxy]butoxy]-4-fluorophenyl]-5-fluoropyridin-2-amine has a molecular weight of 465.95 g/mol, XLogP of 5.76, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[[6-chloro-4-(methylsulfanylmethyl)-2-pyridinyl]oxy]butoxy]-4-fluorophenyl]-5-fluoropyridin-2-amine is sourced from PubChem (CID 118437102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).