N-[3-[8-bromo-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynyl]-2-methoxy-5-methylsulfonylaniline

C19H15BrF3N3O3S2 — CID 171531486

IUPACN-[3-[8-bromo-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynyl]-2-methoxy-5-methylsulfonylaniline
SMILESCOc1ccc(S(C)(=O)=O)cc1NCC#Cc1nc2c(Br)cccn2c1SC(F)(F)F
InChIInChI=1S/C19H15BrF3N3O3S2/c1-29-16-8-7-12(31(2,27)28)11-15(16)24-9-3-6-14-18(30-19(21,22)23)26-10-4-5-13(20)17(26)25-14/h4-5,7-8,10-11,24H,9H2,1-2H3
InChIKeyCJBCAPHEJOOQSX-UHFFFAOYSA-N
MW534.38 g/mol
LogP4.58
Rot. Bonds5

About N-[3-[8-bromo-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynyl]-2-methoxy-5-methylsulfonylaniline

N-[3-[8-bromo-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynyl]-2-methoxy-5-methylsulfonylaniline (PubChem CID 171531486) has the molecular formula C19H15BrF3N3O3S2 and a molecular weight of 534.38 g/mol. Its IUPAC name is N-[3-[8-bromo-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynyl]-2-methoxy-5-methylsulfonylaniline.

Molecular Properties

Compound NameN-[3-[8-bromo-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynyl]-2-methoxy-5-methylsulfonylaniline
PubChem CID171531486
Molecular FormulaC19H15BrF3N3O3S2
Molecular Weight534.38 g/mol
Exact Mass532.97
IUPAC NameN-[3-[8-bromo-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynyl]-2-methoxy-5-methylsulfonylaniline
SMILESCOc1ccc(S(C)(=O)=O)cc1NCC#Cc1nc2c(Br)cccn2c1SC(F)(F)F
InChIInChI=1S/C19H15BrF3N3O3S2/c1-29-16-8-7-12(31(2,27)28)11-15(16)24-9-3-6-14-18(30-19(21,22)23)26-10-4-5-13(20)17(26)25-14/h4-5,7-8,10-11,24H,9H2,1-2H3
InChIKeyCJBCAPHEJOOQSX-UHFFFAOYSA-N
XLogP4.58
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.38
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[8-bromo-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-N-cyclopropyl-3-methoxybenzamide
CID 171531071
N-[3-[8-bromo-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynyl]-5-methoxy-2-(oxan-2-yl)indazol-6-amine
CID 171531873
4-[3-[8-bromo-3-(difluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
CID 171531351
3-methoxy-N-methyl-4-[3-[8-(oxetan-3-ylamino)-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]benzamide
CID 171531178
4-[3-[8-bromo-3-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
CID 171531471
6-[3-[8-[[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-7-methoxy-3,4-dihydro-2H-isoquinolin-1-one
CID 171531306
4-[3-[8-[[(3S)-3-fluoro-1-methylpiperidin-4-ylidene]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfinate
CID 171531447
N-[3-[8-[5-[(dimethylamino)methyl]-1H-imidazol-2-yl]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynyl]-2-methoxy-4-methylsulfonylaniline
CID 171530805
3-methoxy-N-methyl-4-[3-[8-[[(4S)-2-oxopiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]benzamide
CID 171531651
N-[3-[8-[(2S,4R)-4-[(dimethylamino)methyl]azetidin-2-yl]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynyl]-2-methoxy-4-methylsulfonylaniline
CID 171531689
3-methoxy-N-methyl-4-[3-[8-[[(5S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]benzamide
CID 171531242
3-methoxy-N-methyl-4-[3-[8-[[(7R)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-7-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]benzamide
CID 171530930

Frequently Asked Questions

What is the IUPAC name of N-[3-[8-bromo-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynyl]-2-methoxy-5-methylsulfonylaniline?
The IUPAC name of N-[3-[8-bromo-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynyl]-2-methoxy-5-methylsulfonylaniline (CID 171531486) is N-[3-[8-bromo-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynyl]-2-methoxy-5-methylsulfonylaniline.
What is the SMILES notation for N-[3-[8-bromo-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynyl]-2-methoxy-5-methylsulfonylaniline?
The canonical SMILES for N-[3-[8-bromo-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynyl]-2-methoxy-5-methylsulfonylaniline is COc1ccc(S(C)(=O)=O)cc1NCC#Cc1nc2c(Br)cccn2c1SC(F)(F)F.
What is the InChIKey of N-[3-[8-bromo-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynyl]-2-methoxy-5-methylsulfonylaniline?
The InChIKey is CJBCAPHEJOOQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrF3N3O3S2/c1-29-16-8-7-12(31(2,27)28)11-15(16)24-9-3-6-14-18(30-19(21,22)23)26-10-4-5-13(20)17(26)25-14/h4-5,7-8,10-11,24H,9H2,1-2H3.
What are the key properties of N-[3-[8-bromo-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynyl]-2-methoxy-5-methylsulfonylaniline?
N-[3-[8-bromo-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynyl]-2-methoxy-5-methylsulfonylaniline has a molecular weight of 534.38 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[8-bromo-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynyl]-2-methoxy-5-methylsulfonylaniline is sourced from PubChem (CID 171531486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).