3-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxybenzamide

C25H26F4N6O2S — CID 171530777

IUPAC3-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxybenzamide
SMILESCOc1ccc(C(N)=O)cc1NCC#Cc1nc2c(N[C@@H]3CCN(C)C[C@@H]3F)cccn2c1SC(F)(F)F
InChIInChI=1S/C25H26F4N6O2S/c1-34-12-9-17(16(26)14-34)32-18-6-4-11-35-23(18)33-19(24(35)38-25(27,28)29)5-3-10-31-20-13-15(22(30)36)7-8-21(20)37-2/h4,6-8,11,13,16-17,31-32H,9-10,12,14H2,1-2H3,(H2,30,36)/t16-,17+/m0/s1
InChIKeyDPPVSKKNKOAARN-DLBZAZTESA-N
MW550.58 g/mol
LogP3.97
Rot. Bonds7

About 3-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxybenzamide

3-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxybenzamide (PubChem CID 171530777) has the molecular formula C25H26F4N6O2S and a molecular weight of 550.58 g/mol. Its IUPAC name is 3-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxybenzamide.

Molecular Properties

Compound Name3-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxybenzamide
PubChem CID171530777
Molecular FormulaC25H26F4N6O2S
Molecular Weight550.58 g/mol
Exact Mass550.18
IUPAC Name3-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxybenzamide
SMILESCOc1ccc(C(N)=O)cc1NCC#Cc1nc2c(N[C@@H]3CCN(C)C[C@@H]3F)cccn2c1SC(F)(F)F
InChIInChI=1S/C25H26F4N6O2S/c1-34-12-9-17(16(26)14-34)32-18-6-4-11-35-23(18)33-19(24(35)38-25(27,28)29)5-3-10-31-20-13-15(22(30)36)7-8-21(20)37-2/h4,6-8,11,13,16-17,31-32H,9-10,12,14H2,1-2H3,(H2,30,36)/t16-,17+/m0/s1
InChIKeyDPPVSKKNKOAARN-DLBZAZTESA-N
XLogP3.97
TPSA96.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.58
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxybenzamide?
The IUPAC name of 3-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxybenzamide (CID 171530777) is 3-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxybenzamide.
What is the SMILES notation for 3-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxybenzamide?
The canonical SMILES for 3-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxybenzamide is COc1ccc(C(N)=O)cc1NCC#Cc1nc2c(N[C@@H]3CCN(C)C[C@@H]3F)cccn2c1SC(F)(F)F.
What is the InChIKey of 3-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxybenzamide?
The InChIKey is DPPVSKKNKOAARN-DLBZAZTESA-N. The full InChI is InChI=1S/C25H26F4N6O2S/c1-34-12-9-17(16(26)14-34)32-18-6-4-11-35-23(18)33-19(24(35)38-25(27,28)29)5-3-10-31-20-13-15(22(30)36)7-8-21(20)37-2/h4,6-8,11,13,16-17,31-32H,9-10,12,14H2,1-2H3,(H2,30,36)/t16-,17+/m0/s1.
What are the key properties of 3-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxybenzamide?
3-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxybenzamide has a molecular weight of 550.58 g/mol, XLogP of 3.97, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxybenzamide is sourced from PubChem (CID 171530777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).