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

C23H21F5N6O4 — CID 154983524

IUPAC2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-7-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;2,2,2-trifluoroacetic acid
SMILESNCC(Cn1nc2cc(C#Cc3ccc(N4CCOCC4)nc3)ccn2c1=O)=C(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H20F2N6O2.C2HF3O2/c22-20(23)17(12-24)14-29-21(30)28-6-5-15(11-19(28)26-29)1-2-16-3-4-18(25-13-16)27-7-9-31-10-8-27;3-2(4,5)1(6)7/h3-6,11,13H,7-10,12,14,24H2;(H,6,7)
InChIKeyCUZWGPKPBPPRHW-UHFFFAOYSA-N
MW540.45 g/mol
LogP1.87
Rot. Bonds4

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

2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-7-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;2,2,2-trifluoroacetic acid (PubChem CID 154983524) has the molecular formula C23H21F5N6O4 and a molecular weight of 540.45 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-7-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-7-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;2,2,2-trifluoroacetic acid
PubChem CID154983524
Molecular FormulaC23H21F5N6O4
Molecular Weight540.45 g/mol
Exact Mass540.15
IUPAC Name2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-7-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;2,2,2-trifluoroacetic acid
SMILESNCC(Cn1nc2cc(C#Cc3ccc(N4CCOCC4)nc3)ccn2c1=O)=C(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H20F2N6O2.C2HF3O2/c22-20(23)17(12-24)14-29-21(30)28-6-5-15(11-19(28)26-29)1-2-16-3-4-18(25-13-16)27-7-9-31-10-8-27;3-2(4,5)1(6)7/h3-6,11,13H,7-10,12,14,24H2;(H,6,7)
InChIKeyCUZWGPKPBPPRHW-UHFFFAOYSA-N
XLogP1.87
TPSA127.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.45
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-7-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-7-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;2,2,2-trifluoroacetic acid (CID 154983524) is 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-7-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-7-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-7-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;2,2,2-trifluoroacetic acid is NCC(Cn1nc2cc(C#Cc3ccc(N4CCOCC4)nc3)ccn2c1=O)=C(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-7-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is CUZWGPKPBPPRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N6O2.C2HF3O2/c22-20(23)17(12-24)14-29-21(30)28-6-5-15(11-19(28)26-29)1-2-16-3-4-18(25-13-16)27-7-9-31-10-8-27;3-2(4,5)1(6)7/h3-6,11,13H,7-10,12,14,24H2;(H,6,7).
What are the key properties of 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-7-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;2,2,2-trifluoroacetic acid?
2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-7-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 540.45 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 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-(6-morpholin-4-yl-3-pyridinyl)ethynyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154983524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).