2-amino-1-ethyl-3-(1H-imidazol-2-yl)-7-(4,4,4-trifluoro-3-hydroxy-3-phenylbut-1-ynyl)-1,8-naphthyridin-4-one

C23H18F3N5O2 — CID 71001821

IUPAC2-amino-1-ethyl-3-(1H-imidazol-2-yl)-7-(4,4,4-trifluoro-3-hydroxy-3-phenylbut-1-ynyl)-1,8-naphthyridin-4-one
SMILESCCn1c(N)c(-c2ncc[nH]2)c(=O)c2ccc(C#CC(O)(c3ccccc3)C(F)(F)F)nc21
InChIInChI=1S/C23H18F3N5O2/c1-2-31-19(27)17(20-28-12-13-29-20)18(32)16-9-8-15(30-21(16)31)10-11-22(33,23(24,25)26)14-6-4-3-5-7-14/h3-9,12-13,33H,2,27H2,1H3,(H,28,29)
InChIKeyNGTDOGBAVXLEFQ-UHFFFAOYSA-N
MW453.42 g/mol
LogP3.19
Rot. Bonds3

About 2-amino-1-ethyl-3-(1H-imidazol-2-yl)-7-(4,4,4-trifluoro-3-hydroxy-3-phenylbut-1-ynyl)-1,8-naphthyridin-4-one

2-amino-1-ethyl-3-(1H-imidazol-2-yl)-7-(4,4,4-trifluoro-3-hydroxy-3-phenylbut-1-ynyl)-1,8-naphthyridin-4-one (PubChem CID 71001821) has the molecular formula C23H18F3N5O2 and a molecular weight of 453.42 g/mol. Its IUPAC name is 2-amino-1-ethyl-3-(1H-imidazol-2-yl)-7-(4,4,4-trifluoro-3-hydroxy-3-phenylbut-1-ynyl)-1,8-naphthyridin-4-one.

Molecular Properties

Compound Name2-amino-1-ethyl-3-(1H-imidazol-2-yl)-7-(4,4,4-trifluoro-3-hydroxy-3-phenylbut-1-ynyl)-1,8-naphthyridin-4-one
PubChem CID71001821
Molecular FormulaC23H18F3N5O2
Molecular Weight453.42 g/mol
Exact Mass453.14
IUPAC Name2-amino-1-ethyl-3-(1H-imidazol-2-yl)-7-(4,4,4-trifluoro-3-hydroxy-3-phenylbut-1-ynyl)-1,8-naphthyridin-4-one
SMILESCCn1c(N)c(-c2ncc[nH]2)c(=O)c2ccc(C#CC(O)(c3ccccc3)C(F)(F)F)nc21
InChIInChI=1S/C23H18F3N5O2/c1-2-31-19(27)17(20-28-12-13-29-20)18(32)16-9-8-15(30-21(16)31)10-11-22(33,23(24,25)26)14-6-4-3-5-7-14/h3-9,12-13,33H,2,27H2,1H3,(H,28,29)
InChIKeyNGTDOGBAVXLEFQ-UHFFFAOYSA-N
XLogP3.19
TPSA109.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.42
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-amino-1-ethyl-3-(1H-imidazol-2-yl)-7-(4,4,4-trifluoro-3-hydroxy-3-phenylbut-1-ynyl)-1,8-naphthyridin-4-one?
The IUPAC name of 2-amino-1-ethyl-3-(1H-imidazol-2-yl)-7-(4,4,4-trifluoro-3-hydroxy-3-phenylbut-1-ynyl)-1,8-naphthyridin-4-one (CID 71001821) is 2-amino-1-ethyl-3-(1H-imidazol-2-yl)-7-(4,4,4-trifluoro-3-hydroxy-3-phenylbut-1-ynyl)-1,8-naphthyridin-4-one.
What is the SMILES notation for 2-amino-1-ethyl-3-(1H-imidazol-2-yl)-7-(4,4,4-trifluoro-3-hydroxy-3-phenylbut-1-ynyl)-1,8-naphthyridin-4-one?
The canonical SMILES for 2-amino-1-ethyl-3-(1H-imidazol-2-yl)-7-(4,4,4-trifluoro-3-hydroxy-3-phenylbut-1-ynyl)-1,8-naphthyridin-4-one is CCn1c(N)c(-c2ncc[nH]2)c(=O)c2ccc(C#CC(O)(c3ccccc3)C(F)(F)F)nc21.
What is the InChIKey of 2-amino-1-ethyl-3-(1H-imidazol-2-yl)-7-(4,4,4-trifluoro-3-hydroxy-3-phenylbut-1-ynyl)-1,8-naphthyridin-4-one?
The InChIKey is NGTDOGBAVXLEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5O2/c1-2-31-19(27)17(20-28-12-13-29-20)18(32)16-9-8-15(30-21(16)31)10-11-22(33,23(24,25)26)14-6-4-3-5-7-14/h3-9,12-13,33H,2,27H2,1H3,(H,28,29).
What are the key properties of 2-amino-1-ethyl-3-(1H-imidazol-2-yl)-7-(4,4,4-trifluoro-3-hydroxy-3-phenylbut-1-ynyl)-1,8-naphthyridin-4-one?
2-amino-1-ethyl-3-(1H-imidazol-2-yl)-7-(4,4,4-trifluoro-3-hydroxy-3-phenylbut-1-ynyl)-1,8-naphthyridin-4-one has a molecular weight of 453.42 g/mol, XLogP of 3.19, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-ethyl-3-(1H-imidazol-2-yl)-7-(4,4,4-trifluoro-3-hydroxy-3-phenylbut-1-ynyl)-1,8-naphthyridin-4-one is sourced from PubChem (CID 71001821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).