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

C26H16Cl3FN6O3 — CID 54754564

IUPAC5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(pyrimidin-2-ylmethoxy)pyridine-3-carboxamide
SMILESO=C(NC1N=C(c2c(Cl)cc(Cl)cc2Cl)c2ccccc2NC1=O)c1cc(F)cnc1OCc1ncccn1
InChIInChI=1S/C26H16Cl3FN6O3/c27-13-8-17(28)21(18(29)9-13)22-15-4-1-2-5-19(15)34-25(38)23(35-22)36-24(37)16-10-14(30)11-33-26(16)39-12-20-31-6-3-7-32-20/h1-11,23H,12H2,(H,34,38)(H,36,37)
InChIKeyMZQIXVWBAJXASC-UHFFFAOYSA-N
MW585.81 g/mol
LogP5.10
Rot. Bonds6

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

5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(pyrimidin-2-ylmethoxy)pyridine-3-carboxamide (PubChem CID 54754564) has the molecular formula C26H16Cl3FN6O3 and a molecular weight of 585.81 g/mol. Its IUPAC name is 5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(pyrimidin-2-ylmethoxy)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(pyrimidin-2-ylmethoxy)pyridine-3-carboxamide
PubChem CID54754564
Molecular FormulaC26H16Cl3FN6O3
Molecular Weight585.81 g/mol
Exact Mass584.03
IUPAC Name5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(pyrimidin-2-ylmethoxy)pyridine-3-carboxamide
SMILESO=C(NC1N=C(c2c(Cl)cc(Cl)cc2Cl)c2ccccc2NC1=O)c1cc(F)cnc1OCc1ncccn1
InChIInChI=1S/C26H16Cl3FN6O3/c27-13-8-17(28)21(18(29)9-13)22-15-4-1-2-5-19(15)34-25(38)23(35-22)36-24(37)16-10-14(30)11-33-26(16)39-12-20-31-6-3-7-32-20/h1-11,23H,12H2,(H,34,38)(H,36,37)
InChIKeyMZQIXVWBAJXASC-UHFFFAOYSA-N
XLogP5.10
TPSA118.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.81
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(pyrimidin-2-ylmethoxy)pyridine-3-carboxamide?
The IUPAC name of 5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(pyrimidin-2-ylmethoxy)pyridine-3-carboxamide (CID 54754564) is 5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(pyrimidin-2-ylmethoxy)pyridine-3-carboxamide.
What is the SMILES notation for 5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(pyrimidin-2-ylmethoxy)pyridine-3-carboxamide?
The canonical SMILES for 5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(pyrimidin-2-ylmethoxy)pyridine-3-carboxamide is O=C(NC1N=C(c2c(Cl)cc(Cl)cc2Cl)c2ccccc2NC1=O)c1cc(F)cnc1OCc1ncccn1.
What is the InChIKey of 5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(pyrimidin-2-ylmethoxy)pyridine-3-carboxamide?
The InChIKey is MZQIXVWBAJXASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16Cl3FN6O3/c27-13-8-17(28)21(18(29)9-13)22-15-4-1-2-5-19(15)34-25(38)23(35-22)36-24(37)16-10-14(30)11-33-26(16)39-12-20-31-6-3-7-32-20/h1-11,23H,12H2,(H,34,38)(H,36,37).
What are the key properties of 5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(pyrimidin-2-ylmethoxy)pyridine-3-carboxamide?
5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(pyrimidin-2-ylmethoxy)pyridine-3-carboxamide has a molecular weight of 585.81 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(pyrimidin-2-ylmethoxy)pyridine-3-carboxamide is sourced from PubChem (CID 54754564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).