3-cyano-4-[3-[1-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-6-(trifluoromethylsulfanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-N-methylbenzamide

C26H25F4N7OS — CID 171531652

About 3-cyano-4-[3-[1-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-6-(trifluoromethylsulfanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-N-methylbenzamide

3-cyano-4-[3-[1-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-6-(trifluoromethylsulfanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-N-methylbenzamide (PubChem CID 171531652) has the molecular formula C26H25F4N7OS and a molecular weight of 559.59 g/mol. Its IUPAC name is 3-cyano-4-[3-[1-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-6-(trifluoromethylsulfanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-N-methylbenzamide.

Molecular Properties

• Compound Name: 3-cyano-4-[3-[1-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-6-(trifluoromethylsulfanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-N-methylbenzamide
• PubChem CID: 171531652
• Molecular Formula: C26H25F4N7OS
• Molecular Weight: 559.59 g/mol
• Exact Mass: 559.18
• IUPAC Name: 3-cyano-4-[3-[1-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-6-(trifluoromethylsulfanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(NCC#Cc2cc3c(N[C@@H]4CCN(C)C[C@@H]4F)nccn3c2SC(F)(F)F)c(C#N)c1
• InChI: InChI=1S/C26H25F4N7OS/c1-32-24(38)16-5-6-20(18(12-16)14-31)33-8-3-4-17-13-22-23(35-21-7-10-36(2)15-19(21)27)34-9-11-37(22)25(17)39-26(28,29)30/h5-6,9,11-13,19,21,33H,7-8,10,15H2,1-2H3,(H,32,38)(H,34,35)/t19-,21+/m0/s1
• InChIKey: NIVKZURHWLGSDU-PZJWPPBQSA-N
• XLogP: 4.10
• TPSA: 97.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.59
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-[3-[1-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-6-(trifluoromethylsulfanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-N-methylbenzamide?

The IUPAC name of 3-cyano-4-[3-[1-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-6-(trifluoromethylsulfanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-N-methylbenzamide (CID 171531652) is 3-cyano-4-[3-[1-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-6-(trifluoromethylsulfanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-N-methylbenzamide.

What is the SMILES notation for 3-cyano-4-[3-[1-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-6-(trifluoromethylsulfanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-N-methylbenzamide?

The canonical SMILES for 3-cyano-4-[3-[1-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-6-(trifluoromethylsulfanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-N-methylbenzamide is CNC(=O)c1ccc(NCC#Cc2cc3c(N[C@@H]4CCN(C)C[C@@H]4F)nccn3c2SC(F)(F)F)c(C#N)c1.

What is the InChIKey of 3-cyano-4-[3-[1-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-6-(trifluoromethylsulfanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-N-methylbenzamide?

The InChIKey is NIVKZURHWLGSDU-PZJWPPBQSA-N. The full InChI is InChI=1S/C26H25F4N7OS/c1-32-24(38)16-5-6-20(18(12-16)14-31)33-8-3-4-17-13-22-23(35-21-7-10-36(2)15-19(21)27)34-9-11-37(22)25(17)39-26(28,29)30/h5-6,9,11-13,19,21,33H,7-8,10,15H2,1-2H3,(H,32,38)(H,34,35)/t19-,21+/m0/s1.

What are the key properties of 3-cyano-4-[3-[1-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-6-(trifluoromethylsulfanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-N-methylbenzamide?

3-cyano-4-[3-[1-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-6-(trifluoromethylsulfanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-N-methylbenzamide has a molecular weight of 559.59 g/mol, XLogP of 4.10, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-4-[3-[1-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-6-(trifluoromethylsulfanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-N-methylbenzamide is sourced from PubChem (CID 171531652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).