3-fluoro-2-methoxy-5-[7-methoxy-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-N-(1-methylpyrazol-4-yl)sulfanylaniline

C20H17F4N5O2S — CID 172631641

IUPAC3-fluoro-2-methoxy-5-[7-methoxy-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-N-(1-methylpyrazol-4-yl)sulfanylaniline
SMILESCOc1cc2ncc(-c3cc(F)c(OC)c(NSc4cnn(C)c4)c3)n2cc1C(F)(F)F
InChIInChI=1S/C20H17F4N5O2S/c1-28-9-12(7-26-28)32-27-15-5-11(4-14(21)19(15)31-3)16-8-25-18-6-17(30-2)13(10-29(16)18)20(22,23)24/h4-10,27H,1-3H3
InChIKeyMDOZDEGWKUXPIM-UHFFFAOYSA-N
MW467.45 g/mol
LogP5.03
Rot. Bonds6

About 3-fluoro-2-methoxy-5-[7-methoxy-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-N-(1-methylpyrazol-4-yl)sulfanylaniline

3-fluoro-2-methoxy-5-[7-methoxy-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-N-(1-methylpyrazol-4-yl)sulfanylaniline (PubChem CID 172631641) has the molecular formula C20H17F4N5O2S and a molecular weight of 467.45 g/mol. Its IUPAC name is 3-fluoro-2-methoxy-5-[7-methoxy-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-N-(1-methylpyrazol-4-yl)sulfanylaniline.

Molecular Properties

Compound Name3-fluoro-2-methoxy-5-[7-methoxy-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-N-(1-methylpyrazol-4-yl)sulfanylaniline
PubChem CID172631641
Molecular FormulaC20H17F4N5O2S
Molecular Weight467.45 g/mol
Exact Mass467.10
IUPAC Name3-fluoro-2-methoxy-5-[7-methoxy-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-N-(1-methylpyrazol-4-yl)sulfanylaniline
SMILESCOc1cc2ncc(-c3cc(F)c(OC)c(NSc4cnn(C)c4)c3)n2cc1C(F)(F)F
InChIInChI=1S/C20H17F4N5O2S/c1-28-9-12(7-26-28)32-27-15-5-11(4-14(21)19(15)31-3)16-8-25-18-6-17(30-2)13(10-29(16)18)20(22,23)24/h4-10,27H,1-3H3
InChIKeyMDOZDEGWKUXPIM-UHFFFAOYSA-N
XLogP5.03
TPSA65.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.45
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-(6-tert-butylsulfanyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-3-fluoro-2-methoxy-N-(oxetan-3-ylsulfanyl)aniline
CID 178093970
6-bromo-3-[3,4-dimethoxy-5-[(1-methylpyrazol-4-yl)sulfanylamino]phenyl]-N-methylimidazo[1,2-a]pyrazin-8-amine
CID 172631214
5-(6-tert-butylsulfanyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-N-[(E)-cyclobutyl(ethylidene)-λ4-sulfanyl]-3-fluoro-2-methoxyaniline
CID 178093965
N-[5-[6-tert-butylsulfonyl-7-[(2R)-2-hydroxypropoxy]imidazo[1,2-a]pyridin-3-yl]-3-fluoro-2-methoxyphenyl]-1-methylpyrazole-4-sulfonamide
CID 178093964
[3-[3-(ethylsulfanylamino)-5-fluoro-4-methoxyphenyl]-7-methoxyimidazo[1,2-a]pyridin-6-yl]-morpholin-4-ylmethanone
CID 172631897
3-bromo-7-methoxy-6-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 172632182
N-[5-[6-tert-butylsulfonyl-7-(2-methylpropoxy)imidazo[1,2-a]pyridin-3-yl]-3-fluoro-2-methoxyphenyl]ethanesulfonamide
CID 178094039
N-[5-(6-tert-butylsulfanyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-3-fluoro-2-methoxyphenyl]-3-methyl-1,2-thiazole-5-sulfonamide
CID 172631787
(E)-2-[5-(7-ethoxy-6-propan-2-ylsulfanylimidazo[1,2-a]pyridin-3-yl)-3-fluoro-2-methoxyanilino]sulfanyl-N-methylprop-1-ene-1,3-diamine
CID 178094131
(E)-1-amino-N-[3-fluoro-5-[6-(4-fluoro-1-methylpiperidin-4-yl)-7-methoxyimidazo[1,2-a]pyridin-3-yl]-2-methoxyphenyl]-3-methyliminoprop-1-ene-2-sulfinamide
CID 178094106
N-[5-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-3-fluoro-2-methoxyphenyl]-2-oxo-1H-pyrimidine-5-sulfonamide
CID 178094096
6-tert-butylsulfonyl-3-(3-fluoro-4-methoxy-5-pyrimidin-5-ylphenyl)-7-methoxyimidazo[1,2-a]pyridine
CID 172631531

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-methoxy-5-[7-methoxy-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-N-(1-methylpyrazol-4-yl)sulfanylaniline?
The IUPAC name of 3-fluoro-2-methoxy-5-[7-methoxy-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-N-(1-methylpyrazol-4-yl)sulfanylaniline (CID 172631641) is 3-fluoro-2-methoxy-5-[7-methoxy-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-N-(1-methylpyrazol-4-yl)sulfanylaniline.
What is the SMILES notation for 3-fluoro-2-methoxy-5-[7-methoxy-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-N-(1-methylpyrazol-4-yl)sulfanylaniline?
The canonical SMILES for 3-fluoro-2-methoxy-5-[7-methoxy-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-N-(1-methylpyrazol-4-yl)sulfanylaniline is COc1cc2ncc(-c3cc(F)c(OC)c(NSc4cnn(C)c4)c3)n2cc1C(F)(F)F.
What is the InChIKey of 3-fluoro-2-methoxy-5-[7-methoxy-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-N-(1-methylpyrazol-4-yl)sulfanylaniline?
The InChIKey is MDOZDEGWKUXPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4N5O2S/c1-28-9-12(7-26-28)32-27-15-5-11(4-14(21)19(15)31-3)16-8-25-18-6-17(30-2)13(10-29(16)18)20(22,23)24/h4-10,27H,1-3H3.
What are the key properties of 3-fluoro-2-methoxy-5-[7-methoxy-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-N-(1-methylpyrazol-4-yl)sulfanylaniline?
3-fluoro-2-methoxy-5-[7-methoxy-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-N-(1-methylpyrazol-4-yl)sulfanylaniline has a molecular weight of 467.45 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-methoxy-5-[7-methoxy-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-N-(1-methylpyrazol-4-yl)sulfanylaniline is sourced from PubChem (CID 172631641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).