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

C26H19Cl3FN5O4 — CID 54755993

IUPAC2-[2-(cyclopropylamino)-2-oxoethoxy]-5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide
SMILESO=C(COc1ncc(F)cc1C(=O)NC1N=C(c2c(Cl)cc(Cl)cc2Cl)c2ccccc2NC1=O)NC1CC1
InChIInChI=1S/C26H19Cl3FN5O4/c27-12-7-17(28)21(18(29)8-12)22-15-3-1-2-4-19(15)33-25(38)23(34-22)35-24(37)16-9-13(30)10-31-26(16)39-11-20(36)32-14-5-6-14/h1-4,7-10,14,23H,5-6,11H2,(H,32,36)(H,33,38)(H,35,37)
InChIKeySFLPZRYVVWEHRM-UHFFFAOYSA-N
MW590.83 g/mol
LogP4.38
Rot. Bonds7

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

2-[2-(cyclopropylamino)-2-oxoethoxy]-5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide (PubChem CID 54755993) has the molecular formula C26H19Cl3FN5O4 and a molecular weight of 590.83 g/mol. Its IUPAC name is 2-[2-(cyclopropylamino)-2-oxoethoxy]-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-(cyclopropylamino)-2-oxoethoxy]-5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide
PubChem CID54755993
Molecular FormulaC26H19Cl3FN5O4
Molecular Weight590.83 g/mol
Exact Mass589.05
IUPAC Name2-[2-(cyclopropylamino)-2-oxoethoxy]-5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide
SMILESO=C(COc1ncc(F)cc1C(=O)NC1N=C(c2c(Cl)cc(Cl)cc2Cl)c2ccccc2NC1=O)NC1CC1
InChIInChI=1S/C26H19Cl3FN5O4/c27-12-7-17(28)21(18(29)8-12)22-15-3-1-2-4-19(15)33-25(38)23(34-22)35-24(37)16-9-13(30)10-31-26(16)39-11-20(36)32-14-5-6-14/h1-4,7-10,14,23H,5-6,11H2,(H,32,36)(H,33,38)(H,35,37)
InChIKeySFLPZRYVVWEHRM-UHFFFAOYSA-N
XLogP4.38
TPSA121.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.83
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[2-(cyclopropylamino)-2-oxoethoxy]-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-(cyclopropylamino)-2-oxoethoxy]-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-(cyclopropylamino)-2-oxoethoxy]-5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide (CID 54755993) is 2-[2-(cyclopropylamino)-2-oxoethoxy]-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-(cyclopropylamino)-2-oxoethoxy]-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-(cyclopropylamino)-2-oxoethoxy]-5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide is O=C(COc1ncc(F)cc1C(=O)NC1N=C(c2c(Cl)cc(Cl)cc2Cl)c2ccccc2NC1=O)NC1CC1.
What is the InChIKey of 2-[2-(cyclopropylamino)-2-oxoethoxy]-5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide?
The InChIKey is SFLPZRYVVWEHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl3FN5O4/c27-12-7-17(28)21(18(29)8-12)22-15-3-1-2-4-19(15)33-25(38)23(34-22)35-24(37)16-9-13(30)10-31-26(16)39-11-20(36)32-14-5-6-14/h1-4,7-10,14,23H,5-6,11H2,(H,32,36)(H,33,38)(H,35,37).
What are the key properties of 2-[2-(cyclopropylamino)-2-oxoethoxy]-5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide?
2-[2-(cyclopropylamino)-2-oxoethoxy]-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 590.83 g/mol, XLogP of 4.38, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclopropylamino)-2-oxoethoxy]-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 54755993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).