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

C29H23Cl2FN6O4 — CID 54755762

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

N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(1-pyrimidin-2-ylethoxy)pyridine-3-carboxamide (PubChem CID 54755762) has the molecular formula C29H23Cl2FN6O4 and a molecular weight of 609.45 g/mol. Its IUPAC name is N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(1-pyrimidin-2-ylethoxy)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(1-pyrimidin-2-ylethoxy)pyridine-3-carboxamide
• PubChem CID: 54755762
• Molecular Formula: C29H23Cl2FN6O4
• Molecular Weight: 609.45 g/mol
• Exact Mass: 608.11
• IUPAC Name: N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(1-pyrimidin-2-ylethoxy)pyridine-3-carboxamide
• SMILES: CCOc1cc(Cl)cc(Cl)c1C1=NC(NC(=O)c2cc(F)cnc2OC(C)c2ncccn2)C(=O)Nc2ccccc21
• InChI: InChI=1S/C29H23Cl2FN6O4/c1-3-41-22-12-16(30)11-20(31)23(22)24-18-7-4-5-8-21(18)36-28(40)26(37-24)38-27(39)19-13-17(32)14-35-29(19)42-15(2)25-33-9-6-10-34-25/h4-15,26H,3H2,1-2H3,(H,36,40)(H,38,39)
• InChIKey: UIVWHJUOJHYUKY-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 127.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.45
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(1-pyrimidin-2-ylethoxy)pyridine-3-carboxamide?

The IUPAC name of N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(1-pyrimidin-2-ylethoxy)pyridine-3-carboxamide (CID 54755762) is N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(1-pyrimidin-2-ylethoxy)pyridine-3-carboxamide.

What is the SMILES notation for N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(1-pyrimidin-2-ylethoxy)pyridine-3-carboxamide?

The canonical SMILES for N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(1-pyrimidin-2-ylethoxy)pyridine-3-carboxamide is CCOc1cc(Cl)cc(Cl)c1C1=NC(NC(=O)c2cc(F)cnc2OC(C)c2ncccn2)C(=O)Nc2ccccc21.

What is the InChIKey of N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(1-pyrimidin-2-ylethoxy)pyridine-3-carboxamide?

The InChIKey is UIVWHJUOJHYUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Cl2FN6O4/c1-3-41-22-12-16(30)11-20(31)23(22)24-18-7-4-5-8-21(18)36-28(40)26(37-24)38-27(39)19-13-17(32)14-35-29(19)42-15(2)25-33-9-6-10-34-25/h4-15,26H,3H2,1-2H3,(H,36,40)(H,38,39).

What are the key properties of N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(1-pyrimidin-2-ylethoxy)pyridine-3-carboxamide?

N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(1-pyrimidin-2-ylethoxy)pyridine-3-carboxamide has a molecular weight of 609.45 g/mol, XLogP of 5.40, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(1-pyrimidin-2-ylethoxy)pyridine-3-carboxamide is sourced from PubChem (CID 54755762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).