[amino-[3-[[2-[5-chloro-2-[(2,2-difluoro-2-pyridin-1-ium-2-ylethyl)amino]-3-fluoropyridin-1-ium-4-yl]acetyl]amino]propanoylamino]methylidene]azanium;tris(2,2,2-trifluoroacetate)

C24H22ClF12N7O8 — CID 23000600

About [amino-[3-[[2-[5-chloro-2-[(2,2-difluoro-2-pyridin-1-ium-2-ylethyl)amino]-3-fluoropyridin-1-ium-4-yl]acetyl]amino]propanoylamino]methylidene]azanium;tris(2,2,2-trifluoroacetate)

[amino-[3-[[2-[5-chloro-2-[(2,2-difluoro-2-pyridin-1-ium-2-ylethyl)amino]-3-fluoropyridin-1-ium-4-yl]acetyl]amino]propanoylamino]methylidene]azanium;tris(2,2,2-trifluoroacetate) (PubChem CID 23000600) has the molecular formula C24H22ClF12N7O8 and a molecular weight of 799.91 g/mol. Its IUPAC name is [amino-[3-[[2-[5-chloro-2-[(2,2-difluoro-2-pyridin-1-ium-2-ylethyl)amino]-3-fluoropyridin-1-ium-4-yl]acetyl]amino]propanoylamino]methylidene]azanium;tris(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: [amino-[3-[[2-[5-chloro-2-[(2,2-difluoro-2-pyridin-1-ium-2-ylethyl)amino]-3-fluoropyridin-1-ium-4-yl]acetyl]amino]propanoylamino]methylidene]azanium;tris(2,2,2-trifluoroacetate)
• PubChem CID: 23000600
• Molecular Formula: C24H22ClF12N7O8
• Molecular Weight: 799.91 g/mol
• Exact Mass: 799.10
• IUPAC Name: [amino-[3-[[2-[5-chloro-2-[(2,2-difluoro-2-pyridin-1-ium-2-ylethyl)amino]-3-fluoropyridin-1-ium-4-yl]acetyl]amino]propanoylamino]methylidene]azanium;tris(2,2,2-trifluoroacetate)
• SMILES: NC(=[NH2+])NC(=O)CCNC(=O)Cc1c(Cl)c[nH+]c(NCC(F)(F)c2cccc[nH+]2)c1F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C18H19ClF3N7O2.3C2HF3O2/c19-11-8-27-16(28-9-18(21,22)12-3-1-2-5-25-12)15(20)10(11)7-14(31)26-6-4-13(30)29-17(23)24;3*3-2(4,5)1(6)7/h1-3,5,8H,4,6-7,9H2,(H,26,31)(H,27,28)(H4,23,24,29,30);3*(H,6,7)
• InChIKey: VXAHGUKLYYLASR-UHFFFAOYSA-N
• XLogP: -3.55
• TPSA: 270.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	799.91
LogP ≤ 5	-3.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [amino-[3-[[2-[5-chloro-2-[(2,2-difluoro-2-pyridin-1-ium-2-ylethyl)amino]-3-fluoropyridin-1-ium-4-yl]acetyl]amino]propanoylamino]methylidene]azanium;tris(2,2,2-trifluoroacetate)?

The IUPAC name of [amino-[3-[[2-[5-chloro-2-[(2,2-difluoro-2-pyridin-1-ium-2-ylethyl)amino]-3-fluoropyridin-1-ium-4-yl]acetyl]amino]propanoylamino]methylidene]azanium;tris(2,2,2-trifluoroacetate) (CID 23000600) is [amino-[3-[[2-[5-chloro-2-[(2,2-difluoro-2-pyridin-1-ium-2-ylethyl)amino]-3-fluoropyridin-1-ium-4-yl]acetyl]amino]propanoylamino]methylidene]azanium;tris(2,2,2-trifluoroacetate).

What is the SMILES notation for [amino-[3-[[2-[5-chloro-2-[(2,2-difluoro-2-pyridin-1-ium-2-ylethyl)amino]-3-fluoropyridin-1-ium-4-yl]acetyl]amino]propanoylamino]methylidene]azanium;tris(2,2,2-trifluoroacetate)?

The canonical SMILES for [amino-[3-[[2-[5-chloro-2-[(2,2-difluoro-2-pyridin-1-ium-2-ylethyl)amino]-3-fluoropyridin-1-ium-4-yl]acetyl]amino]propanoylamino]methylidene]azanium;tris(2,2,2-trifluoroacetate) is NC(=[NH2+])NC(=O)CCNC(=O)Cc1c(Cl)c[nH+]c(NCC(F)(F)c2cccc[nH+]2)c1F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.

What is the InChIKey of [amino-[3-[[2-[5-chloro-2-[(2,2-difluoro-2-pyridin-1-ium-2-ylethyl)amino]-3-fluoropyridin-1-ium-4-yl]acetyl]amino]propanoylamino]methylidene]azanium;tris(2,2,2-trifluoroacetate)?

The InChIKey is VXAHGUKLYYLASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF3N7O2.3C2HF3O2/c19-11-8-27-16(28-9-18(21,22)12-3-1-2-5-25-12)15(20)10(11)7-14(31)26-6-4-13(30)29-17(23)24;3*3-2(4,5)1(6)7/h1-3,5,8H,4,6-7,9H2,(H,26,31)(H,27,28)(H4,23,24,29,30);3*(H,6,7).

What are the key properties of [amino-[3-[[2-[5-chloro-2-[(2,2-difluoro-2-pyridin-1-ium-2-ylethyl)amino]-3-fluoropyridin-1-ium-4-yl]acetyl]amino]propanoylamino]methylidene]azanium;tris(2,2,2-trifluoroacetate)?

[amino-[3-[[2-[5-chloro-2-[(2,2-difluoro-2-pyridin-1-ium-2-ylethyl)amino]-3-fluoropyridin-1-ium-4-yl]acetyl]amino]propanoylamino]methylidene]azanium;tris(2,2,2-trifluoroacetate) has a molecular weight of 799.91 g/mol, XLogP of -3.55, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [amino-[3-[[2-[5-chloro-2-[(2,2-difluoro-2-pyridin-1-ium-2-ylethyl)amino]-3-fluoropyridin-1-ium-4-yl]acetyl]amino]propanoylamino]methylidene]azanium;tris(2,2,2-trifluoroacetate) is sourced from PubChem (CID 23000600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).