2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-7-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethynyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;bis(2,2,2-trifluoroacetic acid)

C24H19F8N5O6 — CID 154983526

About 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-7-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethynyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;bis(2,2,2-trifluoroacetic acid)

2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-7-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethynyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154983526) has the molecular formula C24H19F8N5O6 and a molecular weight of 625.43 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-7-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethynyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-7-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethynyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 154983526
• Molecular Formula: C24H19F8N5O6
• Molecular Weight: 625.43 g/mol
• Exact Mass: 625.12
• IUPAC Name: 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-7-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethynyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: NCC(Cn1nc2cc(C#Cc3ccc4c(c3)NCCO4)ccn2c1=O)=C(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H17F2N5O2.2C2HF3O2/c21-19(22)15(11-23)12-27-20(28)26-7-5-14(10-18(26)25-27)2-1-13-3-4-17-16(9-13)24-6-8-29-17;2*3-2(4,5)1(6)7/h3-5,7,9-10,24H,6,8,11-12,23H2;2*(H,6,7)
• InChIKey: CDSCUGKSWZHEAF-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 161.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.43
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-7-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethynyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-7-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethynyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;bis(2,2,2-trifluoroacetic acid) (CID 154983526) is 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-7-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethynyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-7-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethynyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-7-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethynyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;bis(2,2,2-trifluoroacetic acid) is NCC(Cn1nc2cc(C#Cc3ccc4c(c3)NCCO4)ccn2c1=O)=C(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-7-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethynyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is CDSCUGKSWZHEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N5O2.2C2HF3O2/c21-19(22)15(11-23)12-27-20(28)26-7-5-14(10-18(26)25-27)2-1-13-3-4-17-16(9-13)24-6-8-29-17;2*3-2(4,5)1(6)7/h3-5,7,9-10,24H,6,8,11-12,23H2;2*(H,6,7).

What are the key properties of 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-7-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethynyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;bis(2,2,2-trifluoroacetic acid)?

2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-7-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethynyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 625.43 g/mol, XLogP of 3.08, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-7-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethynyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154983526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).