N-[(2R)-1-[[(3R)-7-fluoro-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxo-3-[2-(trifluoromethyl)phenyl]propan-2-yl]pyridine-2-carboxamide

C29H28F4N4O3 — CID 24874835

IUPACN-[(2R)-1-[[(3R)-7-fluoro-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxo-3-[2-(trifluoromethyl)phenyl]propan-2-yl]pyridine-2-carboxamide
SMILESCC(C)N1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2C(F)(F)F)NC(=O)c2ccccn2)CCc2cc(F)ccc21
InChIInChI=1S/C29H28F4N4O3/c1-17(2)37-25-13-11-20(30)15-19(25)10-12-23(28(37)40)35-27(39)24(36-26(38)22-9-5-6-14-34-22)16-18-7-3-4-8-21(18)29(31,32)33/h3-9,11,13-15,17,23-24H,10,12,16H2,1-2H3,(H,35,39)(H,36,38)/t23-,24-/m1/s1
InChIKeyPLRRIOSYTUICRU-DNQXCXABSA-N
MW556.56 g/mol
LogP4.45
Rot. Bonds7

About N-[(2R)-1-[[(3R)-7-fluoro-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxo-3-[2-(trifluoromethyl)phenyl]propan-2-yl]pyridine-2-carboxamide

N-[(2R)-1-[[(3R)-7-fluoro-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxo-3-[2-(trifluoromethyl)phenyl]propan-2-yl]pyridine-2-carboxamide (PubChem CID 24874835) has the molecular formula C29H28F4N4O3 and a molecular weight of 556.56 g/mol. Its IUPAC name is N-[(2R)-1-[[(3R)-7-fluoro-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxo-3-[2-(trifluoromethyl)phenyl]propan-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-[[(3R)-7-fluoro-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxo-3-[2-(trifluoromethyl)phenyl]propan-2-yl]pyridine-2-carboxamide
PubChem CID24874835
Molecular FormulaC29H28F4N4O3
Molecular Weight556.56 g/mol
Exact Mass556.21
IUPAC NameN-[(2R)-1-[[(3R)-7-fluoro-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxo-3-[2-(trifluoromethyl)phenyl]propan-2-yl]pyridine-2-carboxamide
SMILESCC(C)N1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2C(F)(F)F)NC(=O)c2ccccn2)CCc2cc(F)ccc21
InChIInChI=1S/C29H28F4N4O3/c1-17(2)37-25-13-11-20(30)15-19(25)10-12-23(28(37)40)35-27(39)24(36-26(38)22-9-5-6-14-34-22)16-18-7-3-4-8-21(18)29(31,32)33/h3-9,11,13-15,17,23-24H,10,12,16H2,1-2H3,(H,35,39)(H,36,38)/t23-,24-/m1/s1
InChIKeyPLRRIOSYTUICRU-DNQXCXABSA-N
XLogP4.45
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.56
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(2R)-1-[[(3R)-7-fluoro-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxo-3-[2-(trifluoromethyl)phenyl]propan-2-yl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[(3R)-7-fluoro-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxo-3-[2-(trifluoromethyl)phenyl]propan-2-yl]pyridine-2-carboxamide?
The IUPAC name of N-[(2R)-1-[[(3R)-7-fluoro-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxo-3-[2-(trifluoromethyl)phenyl]propan-2-yl]pyridine-2-carboxamide (CID 24874835) is N-[(2R)-1-[[(3R)-7-fluoro-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxo-3-[2-(trifluoromethyl)phenyl]propan-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(2R)-1-[[(3R)-7-fluoro-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxo-3-[2-(trifluoromethyl)phenyl]propan-2-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[(2R)-1-[[(3R)-7-fluoro-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxo-3-[2-(trifluoromethyl)phenyl]propan-2-yl]pyridine-2-carboxamide is CC(C)N1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2C(F)(F)F)NC(=O)c2ccccn2)CCc2cc(F)ccc21.
What is the InChIKey of N-[(2R)-1-[[(3R)-7-fluoro-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxo-3-[2-(trifluoromethyl)phenyl]propan-2-yl]pyridine-2-carboxamide?
The InChIKey is PLRRIOSYTUICRU-DNQXCXABSA-N. The full InChI is InChI=1S/C29H28F4N4O3/c1-17(2)37-25-13-11-20(30)15-19(25)10-12-23(28(37)40)35-27(39)24(36-26(38)22-9-5-6-14-34-22)16-18-7-3-4-8-21(18)29(31,32)33/h3-9,11,13-15,17,23-24H,10,12,16H2,1-2H3,(H,35,39)(H,36,38)/t23-,24-/m1/s1.
What are the key properties of N-[(2R)-1-[[(3R)-7-fluoro-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxo-3-[2-(trifluoromethyl)phenyl]propan-2-yl]pyridine-2-carboxamide?
N-[(2R)-1-[[(3R)-7-fluoro-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxo-3-[2-(trifluoromethyl)phenyl]propan-2-yl]pyridine-2-carboxamide has a molecular weight of 556.56 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[[(3R)-7-fluoro-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxo-3-[2-(trifluoromethyl)phenyl]propan-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 24874835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).