4-[3-[8-bromo-3-(difluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide

C20H17BrF2N4O2S — CID 171531351

IUPAC4-[3-[8-bromo-3-(difluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
SMILESCNC(=O)c1ccc(NCC#Cc2nc3c(Br)cccn3c2SC(F)F)c(OC)c1
InChIInChI=1S/C20H17BrF2N4O2S/c1-24-18(28)12-7-8-14(16(11-12)29-2)25-9-3-6-15-19(30-20(22)23)27-10-4-5-13(21)17(27)26-15/h4-5,7-8,10-11,20,25H,9H2,1-2H3,(H,24,28)
InChIKeyDSKLQOXFFDJULV-UHFFFAOYSA-N
MW495.35 g/mol
LogP4.24
Rot. Bonds6

About 4-[3-[8-bromo-3-(difluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide

4-[3-[8-bromo-3-(difluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide (PubChem CID 171531351) has the molecular formula C20H17BrF2N4O2S and a molecular weight of 495.35 g/mol. Its IUPAC name is 4-[3-[8-bromo-3-(difluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name4-[3-[8-bromo-3-(difluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
PubChem CID171531351
Molecular FormulaC20H17BrF2N4O2S
Molecular Weight495.35 g/mol
Exact Mass494.02
IUPAC Name4-[3-[8-bromo-3-(difluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
SMILESCNC(=O)c1ccc(NCC#Cc2nc3c(Br)cccn3c2SC(F)F)c(OC)c1
InChIInChI=1S/C20H17BrF2N4O2S/c1-24-18(28)12-7-8-14(16(11-12)29-2)25-9-3-6-15-19(30-20(22)23)27-10-4-5-13(21)17(27)26-15/h4-5,7-8,10-11,20,25H,9H2,1-2H3,(H,24,28)
InChIKeyDSKLQOXFFDJULV-UHFFFAOYSA-N
XLogP4.24
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.35
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[8-bromo-3-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
CID 171531471
4-[3-(8-bromo-3-ethoxyimidazo[1,2-a]pyridin-2-yl)prop-2-ynylamino]-3-methoxy-N-methylbenzamide
CID 171531880
4-[3-[8-bromo-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-N-cyclopropyl-3-methoxybenzamide
CID 171531071
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
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
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
3-methoxy-N-methyl-4-[3-[8-[[(7S)-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 171531480
N-[3-[8-bromo-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynyl]-2-methoxy-5-methylsulfonylaniline
CID 171531486
4-[3-(4-bromo-1-benzothiophen-2-yl)prop-2-ynylamino]-3-methoxy-N-methylbenzamide
CID 175555472
4-(but-2-ynylamino)-3-methoxy-N-methylbenzamide
CID 165372858
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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[8-bromo-3-(difluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide?
The IUPAC name of 4-[3-[8-bromo-3-(difluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide (CID 171531351) is 4-[3-[8-bromo-3-(difluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide.
What is the SMILES notation for 4-[3-[8-bromo-3-(difluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide?
The canonical SMILES for 4-[3-[8-bromo-3-(difluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide is CNC(=O)c1ccc(NCC#Cc2nc3c(Br)cccn3c2SC(F)F)c(OC)c1.
What is the InChIKey of 4-[3-[8-bromo-3-(difluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide?
The InChIKey is DSKLQOXFFDJULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrF2N4O2S/c1-24-18(28)12-7-8-14(16(11-12)29-2)25-9-3-6-15-19(30-20(22)23)27-10-4-5-13(21)17(27)26-15/h4-5,7-8,10-11,20,25H,9H2,1-2H3,(H,24,28).
What are the key properties of 4-[3-[8-bromo-3-(difluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide?
4-[3-[8-bromo-3-(difluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide has a molecular weight of 495.35 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[8-bromo-3-(difluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide is sourced from PubChem (CID 171531351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).