4-[3-[11,11-difluoro-5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-9-oxa-12-thia-13-azatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-2-yl]prop-2-ynylamino]-N-methylbenzamide

C27H28F3N5O2S — CID 176992222

About 4-[3-[11,11-difluoro-5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-9-oxa-12-thia-13-azatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-2-yl]prop-2-ynylamino]-N-methylbenzamide

4-[3-[11,11-difluoro-5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-9-oxa-12-thia-13-azatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-2-yl]prop-2-ynylamino]-N-methylbenzamide (PubChem CID 176992222) has the molecular formula C27H28F3N5O2S and a molecular weight of 543.62 g/mol. Its IUPAC name is 4-[3-[11,11-difluoro-5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-9-oxa-12-thia-13-azatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-2-yl]prop-2-ynylamino]-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[3-[11,11-difluoro-5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-9-oxa-12-thia-13-azatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-2-yl]prop-2-ynylamino]-N-methylbenzamide
• PubChem CID: 176992222
• Molecular Formula: C27H28F3N5O2S
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.19
• IUPAC Name: 4-[3-[11,11-difluoro-5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-9-oxa-12-thia-13-azatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-2-yl]prop-2-ynylamino]-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(NCC#Cc2cc3c(N[C@@H]4CCN(C)C[C@@H]4F)ccc4n3c2SC(F)(F)CO4)cc1
• InChI: InChI=1S/C27H28F3N5O2S/c1-31-25(36)17-5-7-19(8-6-17)32-12-3-4-18-14-23-22(33-21-11-13-34(2)15-20(21)28)9-10-24-35(23)26(18)38-27(29,30)16-37-24/h5-10,14,20-21,32-33H,11-13,15-16H2,1-2H3,(H,31,36)/t20-,21+/m0/s1
• InChIKey: HZBZRGFCLPRSFA-LEWJYISDSA-N
• XLogP: 4.29
• TPSA: 70.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
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-[11,11-difluoro-5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-9-oxa-12-thia-13-azatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-2-yl]prop-2-ynylamino]-N-methylbenzamide?

The IUPAC name of 4-[3-[11,11-difluoro-5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-9-oxa-12-thia-13-azatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-2-yl]prop-2-ynylamino]-N-methylbenzamide (CID 176992222) is 4-[3-[11,11-difluoro-5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-9-oxa-12-thia-13-azatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-2-yl]prop-2-ynylamino]-N-methylbenzamide.

What is the SMILES notation for 4-[3-[11,11-difluoro-5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-9-oxa-12-thia-13-azatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-2-yl]prop-2-ynylamino]-N-methylbenzamide?

The canonical SMILES for 4-[3-[11,11-difluoro-5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-9-oxa-12-thia-13-azatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-2-yl]prop-2-ynylamino]-N-methylbenzamide is CNC(=O)c1ccc(NCC#Cc2cc3c(N[C@@H]4CCN(C)C[C@@H]4F)ccc4n3c2SC(F)(F)CO4)cc1.

What is the InChIKey of 4-[3-[11,11-difluoro-5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-9-oxa-12-thia-13-azatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-2-yl]prop-2-ynylamino]-N-methylbenzamide?

The InChIKey is HZBZRGFCLPRSFA-LEWJYISDSA-N. The full InChI is InChI=1S/C27H28F3N5O2S/c1-31-25(36)17-5-7-19(8-6-17)32-12-3-4-18-14-23-22(33-21-11-13-34(2)15-20(21)28)9-10-24-35(23)26(18)38-27(29,30)16-37-24/h5-10,14,20-21,32-33H,11-13,15-16H2,1-2H3,(H,31,36)/t20-,21+/m0/s1.

What are the key properties of 4-[3-[11,11-difluoro-5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-9-oxa-12-thia-13-azatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-2-yl]prop-2-ynylamino]-N-methylbenzamide?

4-[3-[11,11-difluoro-5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-9-oxa-12-thia-13-azatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-2-yl]prop-2-ynylamino]-N-methylbenzamide has a molecular weight of 543.62 g/mol, XLogP of 4.29, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[11,11-difluoro-5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-9-oxa-12-thia-13-azatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-2-yl]prop-2-ynylamino]-N-methylbenzamide is sourced from PubChem (CID 176992222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).