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

C20H16BrF3N4O2 — CID 171531471

IUPAC4-[3-[8-bromo-3-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
SMILESCNC(=O)c1ccc(NCC#Cc2nc3c(Br)cccn3c2C(F)(F)F)c(OC)c1
InChIInChI=1S/C20H16BrF3N4O2/c1-25-19(29)12-7-8-14(16(11-12)30-2)26-9-3-6-15-17(20(22,23)24)28-10-4-5-13(21)18(28)27-15/h4-5,7-8,10-11,26H,9H2,1-2H3,(H,25,29)
InChIKeyIPZHBYMVEVIDHU-UHFFFAOYSA-N
MW481.27 g/mol
LogP3.95
Rot. Bonds4

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

4-[3-[8-bromo-3-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide (PubChem CID 171531471) has the molecular formula C20H16BrF3N4O2 and a molecular weight of 481.27 g/mol. Its IUPAC name is 4-[3-[8-bromo-3-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name4-[3-[8-bromo-3-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
PubChem CID171531471
Molecular FormulaC20H16BrF3N4O2
Molecular Weight481.27 g/mol
Exact Mass480.04
IUPAC Name4-[3-[8-bromo-3-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
SMILESCNC(=O)c1ccc(NCC#Cc2nc3c(Br)cccn3c2C(F)(F)F)c(OC)c1
InChIInChI=1S/C20H16BrF3N4O2/c1-25-19(29)12-7-8-14(16(11-12)30-2)26-9-3-6-15-17(20(22,23)24)28-10-4-5-13(21)18(28)27-15/h4-5,7-8,10-11,26H,9H2,1-2H3,(H,25,29)
InChIKeyIPZHBYMVEVIDHU-UHFFFAOYSA-N
XLogP3.95
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.27
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-(difluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
CID 171531351
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
4-[3-(4-bromo-1-benzothiophen-2-yl)prop-2-ynylamino]-3-methoxy-N-methylbenzamide
CID 175555472
4-[3-[8-bromo-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid
CID 178125580
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]-2-methoxy-5-methylsulfonylaniline
CID 171531486

Frequently Asked Questions

What is the IUPAC name of 4-[3-[8-bromo-3-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide?
The IUPAC name of 4-[3-[8-bromo-3-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide (CID 171531471) is 4-[3-[8-bromo-3-(trifluoromethyl)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-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide?
The canonical SMILES for 4-[3-[8-bromo-3-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide is CNC(=O)c1ccc(NCC#Cc2nc3c(Br)cccn3c2C(F)(F)F)c(OC)c1.
What is the InChIKey of 4-[3-[8-bromo-3-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide?
The InChIKey is IPZHBYMVEVIDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrF3N4O2/c1-25-19(29)12-7-8-14(16(11-12)30-2)26-9-3-6-15-17(20(22,23)24)28-10-4-5-13(21)18(28)27-15/h4-5,7-8,10-11,26H,9H2,1-2H3,(H,25,29).
What are the key properties of 4-[3-[8-bromo-3-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide?
4-[3-[8-bromo-3-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide has a molecular weight of 481.27 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[8-bromo-3-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide is sourced from PubChem (CID 171531471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).