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

C24H24F4N6OS — CID 171530966

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

4-[3-[1-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-6-(trifluoromethylsulfanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-N-methylbenzamide (PubChem CID 171530966) has the molecular formula C24H24F4N6OS and a molecular weight of 520.56 g/mol. Its IUPAC name is 4-[3-[1-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-6-(trifluoromethylsulfanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[3-[1-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-6-(trifluoromethylsulfanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-N-methylbenzamide
• PubChem CID: 171530966
• Molecular Formula: C24H24F4N6OS
• Molecular Weight: 520.56 g/mol
• Exact Mass: 520.17
• IUPAC Name: 4-[3-[1-[[(3S,4R)-3-fluoropiperidin-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]4CCNC[C@@H]4F)nccn3c2SC(F)(F)F)cc1
• InChI: InChI=1S/C24H24F4N6OS/c1-29-22(35)15-4-6-17(7-5-15)31-9-2-3-16-13-20-21(33-19-8-10-30-14-18(19)25)32-11-12-34(20)23(16)36-24(26,27)28/h4-7,11-13,18-19,30-31H,8-10,14H2,1H3,(H,29,35)(H,32,33)/t18-,19+/m0/s1
• InChIKey: CXRBGZZNNMMYBT-RBUKOAKNSA-N
• XLogP: 3.88
• TPSA: 82.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.56
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[3-[1-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-6-(trifluoromethylsulfanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-N-methylbenzamide (CID 171530966) is 4-[3-[1-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-6-(trifluoromethylsulfanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-N-methylbenzamide.

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

The canonical SMILES for 4-[3-[1-[[(3S,4R)-3-fluoropiperidin-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]4CCNC[C@@H]4F)nccn3c2SC(F)(F)F)cc1.

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

The InChIKey is CXRBGZZNNMMYBT-RBUKOAKNSA-N. The full InChI is InChI=1S/C24H24F4N6OS/c1-29-22(35)15-4-6-17(7-5-15)31-9-2-3-16-13-20-21(33-19-8-10-30-14-18(19)25)32-11-12-34(20)23(16)36-24(26,27)28/h4-7,11-13,18-19,30-31H,8-10,14H2,1H3,(H,29,35)(H,32,33)/t18-,19+/m0/s1.

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

4-[3-[1-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-6-(trifluoromethylsulfanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-N-methylbenzamide has a molecular weight of 520.56 g/mol, XLogP of 3.88, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[1-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-6-(trifluoromethylsulfanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-N-methylbenzamide is sourced from PubChem (CID 171530966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).