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

About 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

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 (PubChem CID 171531651) has the molecular formula C25H25F3N6O3S and a molecular weight of 546.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	171531651
Molecular Formula	C25H25F3N6O3S
Molecular Weight	546.58 g/mol
Exact Mass	546.17
IUPAC Name	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
SMILES	CNC(=O)c1ccc(NCC#Cc2nc3c(N[C@H]4CCNC(=O)C4)cccn3c2SC(F)(F)F)c(OC)c1
InChI	InChI=1S/C25H25F3N6O3S/c1-29-23(36)15-7-8-17(20(13-15)37-2)30-10-3-5-19-24(38-25(26,27)28)34-12-4-6-18(22(34)33-19)32-16-9-11-31-21(35)14-16/h4,6-8,12-13,16,30,32H,9-11,14H2,1-2H3,(H,29,36)(H,31,35)/t16-/m0/s1
InChIKey	XEUXRSBKTAFVNH-INIZCTEOSA-N
XLogP	3.47
TPSA	108.79 Å²
H-Bond Donors	4
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.58
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CNC(=O)c1ccc(NCC#Cc2nc3c(N[C@H]4CCNC(=O)C4)cccn3c2SC(F)(F)F)c(OC)c1.

What is the InChIKey of 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?

The InChIKey is XEUXRSBKTAFVNH-INIZCTEOSA-N. The full InChI is InChI=1S/C25H25F3N6O3S/c1-29-23(36)15-7-8-17(20(13-15)37-2)30-10-3-5-19-24(38-25(26,27)28)34-12-4-6-18(22(34)33-19)32-16-9-11-31-21(35)14-16/h4,6-8,12-13,16,30,32H,9-11,14H2,1-2H3,(H,29,36)(H,31,35)/t16-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 546.58 g/mol, XLogP of 3.47, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 171531651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).