2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide

C26H19Cl3FN7O3 — CID 54755164

IUPAC2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide
SMILESCCn1ncnc1COc1ncc(F)cc1C(=O)NC1N=C(c2c(Cl)cc(Cl)cc2Cl)c2ccccc2NC1=O
InChIInChI=1S/C26H19Cl3FN7O3/c1-2-37-20(32-12-33-37)11-40-26-16(9-14(30)10-31-26)24(38)36-23-25(39)34-19-6-4-3-5-15(19)22(35-23)21-17(28)7-13(27)8-18(21)29/h3-10,12,23H,2,11H2,1H3,(H,34,39)(H,36,38)
InChIKeyGYDZNKVLDSTLIR-UHFFFAOYSA-N
MW602.84 g/mol
LogP4.92
Rot. Bonds7

About 2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide

2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide (PubChem CID 54755164) has the molecular formula C26H19Cl3FN7O3 and a molecular weight of 602.84 g/mol. Its IUPAC name is 2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide
PubChem CID54755164
Molecular FormulaC26H19Cl3FN7O3
Molecular Weight602.84 g/mol
Exact Mass601.06
IUPAC Name2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide
SMILESCCn1ncnc1COc1ncc(F)cc1C(=O)NC1N=C(c2c(Cl)cc(Cl)cc2Cl)c2ccccc2NC1=O
InChIInChI=1S/C26H19Cl3FN7O3/c1-2-37-20(32-12-33-37)11-40-26-16(9-14(30)10-31-26)24(38)36-23-25(39)34-19-6-4-3-5-15(19)22(35-23)21-17(28)7-13(27)8-18(21)29/h3-10,12,23H,2,11H2,1H3,(H,34,39)(H,36,38)
InChIKeyGYDZNKVLDSTLIR-UHFFFAOYSA-N
XLogP4.92
TPSA123.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.84
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide?
The IUPAC name of 2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide (CID 54755164) is 2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide is CCn1ncnc1COc1ncc(F)cc1C(=O)NC1N=C(c2c(Cl)cc(Cl)cc2Cl)c2ccccc2NC1=O.
What is the InChIKey of 2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide?
The InChIKey is GYDZNKVLDSTLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl3FN7O3/c1-2-37-20(32-12-33-37)11-40-26-16(9-14(30)10-31-26)24(38)36-23-25(39)34-19-6-4-3-5-15(19)22(35-23)21-17(28)7-13(27)8-18(21)29/h3-10,12,23H,2,11H2,1H3,(H,34,39)(H,36,38).
What are the key properties of 2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide?
2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide has a molecular weight of 602.84 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 54755164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).