[[amino-[4-cyano-5-[1-[1-(2,4-difluorophenyl)triazol-4-yl]ethyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrrol-2-yl]methylidene]amino]methylideneazanium

C22H16F5N10+ — CID 142379654

About [[amino-[4-cyano-5-[1-[1-(2,4-difluorophenyl)triazol-4-yl]ethyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrrol-2-yl]methylidene]amino]methylideneazanium

[[amino-[4-cyano-5-[1-[1-(2,4-difluorophenyl)triazol-4-yl]ethyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrrol-2-yl]methylidene]amino]methylideneazanium (PubChem CID 142379654) has the molecular formula C22H16F5N10+ and a molecular weight of 515.43 g/mol. Its IUPAC name is [[amino-[4-cyano-5-[1-[1-(2,4-difluorophenyl)triazol-4-yl]ethyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrrol-2-yl]methylidene]amino]methylideneazanium.

Molecular Properties

• Compound Name: [[amino-[4-cyano-5-[1-[1-(2,4-difluorophenyl)triazol-4-yl]ethyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrrol-2-yl]methylidene]amino]methylideneazanium
• PubChem CID: 142379654
• Molecular Formula: C22H16F5N10+
• Molecular Weight: 515.43 g/mol
• Exact Mass: 515.15
• IUPAC Name: [[amino-[4-cyano-5-[1-[1-(2,4-difluorophenyl)triazol-4-yl]ethyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrrol-2-yl]methylidene]amino]methylideneazanium
• SMILES: CC(c1cn(-c2ccc(F)cc2F)nn1)c1[nH]c(/C(N)=N/C=[NH2+])c(-c2cnc(C(F)(F)F)nc2)c1C#N
• InChI: InChI=1S/C22H15F5N10/c1-10(15-8-37(36-35-15)16-3-2-12(23)4-14(16)24)18-13(5-28)17(19(34-18)20(30)33-9-29)11-6-31-21(32-7-11)22(25,26)27/h2-4,6-10,34H,1H3,(H3,29,30,33)/p+1
• InChIKey: VDJQZXPJXGJFNE-UHFFFAOYSA-O
• XLogP: 1.87
• TPSA: 160.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.43
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[4-cyano-5-[1-[1-(2,4-difluorophenyl)triazol-4-yl]ethyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrrol-2-yl]methylidene]amino]methylideneazanium?

The IUPAC name of [[amino-[4-cyano-5-[1-[1-(2,4-difluorophenyl)triazol-4-yl]ethyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrrol-2-yl]methylidene]amino]methylideneazanium (CID 142379654) is [[amino-[4-cyano-5-[1-[1-(2,4-difluorophenyl)triazol-4-yl]ethyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrrol-2-yl]methylidene]amino]methylideneazanium.

What is the SMILES notation for [[amino-[4-cyano-5-[1-[1-(2,4-difluorophenyl)triazol-4-yl]ethyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrrol-2-yl]methylidene]amino]methylideneazanium?

The canonical SMILES for [[amino-[4-cyano-5-[1-[1-(2,4-difluorophenyl)triazol-4-yl]ethyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrrol-2-yl]methylidene]amino]methylideneazanium is CC(c1cn(-c2ccc(F)cc2F)nn1)c1[nH]c(/C(N)=N/C=[NH2+])c(-c2cnc(C(F)(F)F)nc2)c1C#N.

What is the InChIKey of [[amino-[4-cyano-5-[1-[1-(2,4-difluorophenyl)triazol-4-yl]ethyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrrol-2-yl]methylidene]amino]methylideneazanium?

The InChIKey is VDJQZXPJXGJFNE-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H15F5N10/c1-10(15-8-37(36-35-15)16-3-2-12(23)4-14(16)24)18-13(5-28)17(19(34-18)20(30)33-9-29)11-6-31-21(32-7-11)22(25,26)27/h2-4,6-10,34H,1H3,(H3,29,30,33)/p+1.

What are the key properties of [[amino-[4-cyano-5-[1-[1-(2,4-difluorophenyl)triazol-4-yl]ethyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrrol-2-yl]methylidene]amino]methylideneazanium?

[[amino-[4-cyano-5-[1-[1-(2,4-difluorophenyl)triazol-4-yl]ethyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrrol-2-yl]methylidene]amino]methylideneazanium has a molecular weight of 515.43 g/mol, XLogP of 1.87, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [[amino-[4-cyano-5-[1-[1-(2,4-difluorophenyl)triazol-4-yl]ethyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrrol-2-yl]methylidene]amino]methylideneazanium is sourced from PubChem (CID 142379654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).