5-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-6-methoxy-N-methylpyridazine-3-carboxamide

C24H26F4N8O2S — CID 171531102

About 5-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-6-methoxy-N-methylpyridazine-3-carboxamide

5-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-6-methoxy-N-methylpyridazine-3-carboxamide (PubChem CID 171531102) has the molecular formula C24H26F4N8O2S and a molecular weight of 566.59 g/mol. Its IUPAC name is 5-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-6-methoxy-N-methylpyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-6-methoxy-N-methylpyridazine-3-carboxamide
• PubChem CID: 171531102
• Molecular Formula: C24H26F4N8O2S
• Molecular Weight: 566.59 g/mol
• Exact Mass: 566.18
• IUPAC Name: 5-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-6-methoxy-N-methylpyridazine-3-carboxamide
• SMILES: CNC(=O)c1cc(NCC#Cc2nc3c(N[C@@H]4CCN(C)C[C@@H]4F)cccn3c2SC(F)(F)F)c(OC)nn1
• InChI: InChI=1S/C24H26F4N8O2S/c1-29-21(37)18-12-19(22(38-3)34-33-18)30-9-4-6-17-23(39-24(26,27)28)36-10-5-7-16(20(36)32-17)31-15-8-11-35(2)13-14(15)25/h5,7,10,12,14-15,31H,8-9,11,13H2,1-3H3,(H,29,37)(H,30,33)/t14-,15+/m0/s1
• InChIKey: ZHJOEANZYUBIEK-LSDHHAIUSA-N
• XLogP: 3.02
• TPSA: 108.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.59
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-6-methoxy-N-methylpyridazine-3-carboxamide?

The IUPAC name of 5-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-6-methoxy-N-methylpyridazine-3-carboxamide (CID 171531102) is 5-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-6-methoxy-N-methylpyridazine-3-carboxamide.

What is the SMILES notation for 5-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-6-methoxy-N-methylpyridazine-3-carboxamide?

The canonical SMILES for 5-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-6-methoxy-N-methylpyridazine-3-carboxamide is CNC(=O)c1cc(NCC#Cc2nc3c(N[C@@H]4CCN(C)C[C@@H]4F)cccn3c2SC(F)(F)F)c(OC)nn1.

What is the InChIKey of 5-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-6-methoxy-N-methylpyridazine-3-carboxamide?

The InChIKey is ZHJOEANZYUBIEK-LSDHHAIUSA-N. The full InChI is InChI=1S/C24H26F4N8O2S/c1-29-21(37)18-12-19(22(38-3)34-33-18)30-9-4-6-17-23(39-24(26,27)28)36-10-5-7-16(20(36)32-17)31-15-8-11-35(2)13-14(15)25/h5,7,10,12,14-15,31H,8-9,11,13H2,1-3H3,(H,29,37)(H,30,33)/t14-,15+/m0/s1.

What are the key properties of 5-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-6-methoxy-N-methylpyridazine-3-carboxamide?

5-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-6-methoxy-N-methylpyridazine-3-carboxamide has a molecular weight of 566.59 g/mol, XLogP of 3.02, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-6-methoxy-N-methylpyridazine-3-carboxamide is sourced from PubChem (CID 171531102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).