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

C25H20Cl3FN4O4 — CID 50995418

IUPAC2-(2-ethoxyethoxy)-5-fluoro-N-[(3S)-2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide
SMILESCCOCCOc1ncc(F)cc1C(=O)N[C@H]1N=C(c2c(Cl)cc(Cl)cc2Cl)c2ccccc2NC1=O
InChIInChI=1S/C25H20Cl3FN4O4/c1-2-36-7-8-37-25-16(11-14(29)12-30-25)23(34)33-22-24(35)31-19-6-4-3-5-15(19)21(32-22)20-17(27)9-13(26)10-18(20)28/h3-6,9-12,22H,2,7-8H2,1H3,(H,31,35)(H,33,34)/t22-/m1/s1
InChIKeyBRFAILGDRGBIMQ-JOCHJYFZSA-N
MW565.82 g/mol
LogP5.14
Rot. Bonds8

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

2-(2-ethoxyethoxy)-5-fluoro-N-[(3S)-2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide (PubChem CID 50995418) has the molecular formula C25H20Cl3FN4O4 and a molecular weight of 565.82 g/mol. Its IUPAC name is 2-(2-ethoxyethoxy)-5-fluoro-N-[(3S)-2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(2-ethoxyethoxy)-5-fluoro-N-[(3S)-2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide
PubChem CID50995418
Molecular FormulaC25H20Cl3FN4O4
Molecular Weight565.82 g/mol
Exact Mass564.05
IUPAC Name2-(2-ethoxyethoxy)-5-fluoro-N-[(3S)-2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide
SMILESCCOCCOc1ncc(F)cc1C(=O)N[C@H]1N=C(c2c(Cl)cc(Cl)cc2Cl)c2ccccc2NC1=O
InChIInChI=1S/C25H20Cl3FN4O4/c1-2-36-7-8-37-25-16(11-14(29)12-30-25)23(34)33-22-24(35)31-19-6-4-3-5-15(19)21(32-22)20-17(27)9-13(26)10-18(20)28/h3-6,9-12,22H,2,7-8H2,1H3,(H,31,35)(H,33,34)/t22-/m1/s1
InChIKeyBRFAILGDRGBIMQ-JOCHJYFZSA-N
XLogP5.14
TPSA101.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.82
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-2-ethoxypyridine-3-carboxamide
CID 2481263
N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2-ethoxy-N-ethylpyridine-3-carboxamide
CID 4792396
N-[(2,4-dichlorophenyl)methyl]-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 2727207
5-[[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]amino]-2-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide
CID 177652494
N-(2-(3-(4-chlorophenyl)-6-oxopyridazin-1(6H)-yl)ethyl)-2-ethoxynicotinamide
CID 18569759
N-[(2-chlorophenyl)methyl]-2-[(4-fluorophenyl)methoxy]pyridine-3-carboxamide
CID 22612280
5-fluoro-2-(2-methoxyethoxy)-N-[(3S)-2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide
CID 50923310
N-(5-(2,4-Dichloro-6-methoxyphenyl)-2-oxo-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-5-fluoro-2-(2-methoxyethoxy)nicotinamide
CID 50995041
N-(5-(2,4-Dichloro-6-methoxyphenyl)-2-oxo-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-2-(2-ethoxyethoxy)-5-fluoronicotinamide
CID 50995042
N-(5-(2,4-Dichloro-6-ethoxyphenyl)-2-oxo-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-5-fluoro-2-(2-methoxyethoxy)nicotinamide
CID 50995044
N-(5-(2,4-Dichloro-6-ethoxyphenyl)-2-oxo-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-2-(2-ethoxyethoxy)-5-fluoronicotinamide
CID 50995045
5-fluoro-2-(2-methoxyethoxy)-N-[(3R)-2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide
CID 50995229

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyethoxy)-5-fluoro-N-[(3S)-2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide?
The IUPAC name of 2-(2-ethoxyethoxy)-5-fluoro-N-[(3S)-2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide (CID 50995418) is 2-(2-ethoxyethoxy)-5-fluoro-N-[(3S)-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-ethoxyethoxy)-5-fluoro-N-[(3S)-2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-(2-ethoxyethoxy)-5-fluoro-N-[(3S)-2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide is CCOCCOc1ncc(F)cc1C(=O)N[C@H]1N=C(c2c(Cl)cc(Cl)cc2Cl)c2ccccc2NC1=O.
What is the InChIKey of 2-(2-ethoxyethoxy)-5-fluoro-N-[(3S)-2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide?
The InChIKey is BRFAILGDRGBIMQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H20Cl3FN4O4/c1-2-36-7-8-37-25-16(11-14(29)12-30-25)23(34)33-22-24(35)31-19-6-4-3-5-15(19)21(32-22)20-17(27)9-13(26)10-18(20)28/h3-6,9-12,22H,2,7-8H2,1H3,(H,31,35)(H,33,34)/t22-/m1/s1.
What are the key properties of 2-(2-ethoxyethoxy)-5-fluoro-N-[(3S)-2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide?
2-(2-ethoxyethoxy)-5-fluoro-N-[(3S)-2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide has a molecular weight of 565.82 g/mol, XLogP of 5.14, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyethoxy)-5-fluoro-N-[(3S)-2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 50995418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).