4,4,4-trifluoro-N-[(2S)-1-[[(7R)-5-(2-hydroxyethyl)-6-oxo-7H-pyrido[2,3-d][3]benzazepin-7-yl]amino]-1-oxopropan-2-yl]butanamide

C22H23F3N4O4 — CID 124660563

IUPAC4,4,4-trifluoro-N-[(2S)-1-[[(7R)-5-(2-hydroxyethyl)-6-oxo-7H-pyrido[2,3-d][3]benzazepin-7-yl]amino]-1-oxopropan-2-yl]butanamide
SMILESC[C@H](NC(=O)CCC(F)(F)F)C(=O)N[C@H]1C(=O)N(CCO)c2ncccc2-c2ccccc21
InChIInChI=1S/C22H23F3N4O4/c1-13(27-17(31)8-9-22(23,24)25)20(32)28-18-15-6-3-2-5-14(15)16-7-4-10-26-19(16)29(11-12-30)21(18)33/h2-7,10,13,18,30H,8-9,11-12H2,1H3,(H,27,31)(H,28,32)/t13-,18+/m0/s1
InChIKeyYCBAQKQAINQRFW-SCLBCKFNSA-N
MW464.44 g/mol
LogP2.09
Rot. Bonds7

About 4,4,4-trifluoro-N-[(2S)-1-[[(7R)-5-(2-hydroxyethyl)-6-oxo-7H-pyrido[2,3-d][3]benzazepin-7-yl]amino]-1-oxopropan-2-yl]butanamide

4,4,4-trifluoro-N-[(2S)-1-[[(7R)-5-(2-hydroxyethyl)-6-oxo-7H-pyrido[2,3-d][3]benzazepin-7-yl]amino]-1-oxopropan-2-yl]butanamide (PubChem CID 124660563) has the molecular formula C22H23F3N4O4 and a molecular weight of 464.44 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[(2S)-1-[[(7R)-5-(2-hydroxyethyl)-6-oxo-7H-pyrido[2,3-d][3]benzazepin-7-yl]amino]-1-oxopropan-2-yl]butanamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[(2S)-1-[[(7R)-5-(2-hydroxyethyl)-6-oxo-7H-pyrido[2,3-d][3]benzazepin-7-yl]amino]-1-oxopropan-2-yl]butanamide
PubChem CID124660563
Molecular FormulaC22H23F3N4O4
Molecular Weight464.44 g/mol
Exact Mass464.17
IUPAC Name4,4,4-trifluoro-N-[(2S)-1-[[(7R)-5-(2-hydroxyethyl)-6-oxo-7H-pyrido[2,3-d][3]benzazepin-7-yl]amino]-1-oxopropan-2-yl]butanamide
SMILESC[C@H](NC(=O)CCC(F)(F)F)C(=O)N[C@H]1C(=O)N(CCO)c2ncccc2-c2ccccc21
InChIInChI=1S/C22H23F3N4O4/c1-13(27-17(31)8-9-22(23,24)25)20(32)28-18-15-6-3-2-5-14(15)16-7-4-10-26-19(16)29(11-12-30)21(18)33/h2-7,10,13,18,30H,8-9,11-12H2,1H3,(H,27,31)(H,28,32)/t13-,18+/m0/s1
InChIKeyYCBAQKQAINQRFW-SCLBCKFNSA-N
XLogP2.09
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.44
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4,4,4-trifluoro-N-[(2S)-1-[[(7R)-5-(2-hydroxyethyl)-6-oxo-7H-pyrido[2,3-d][3]benzazepin-7-yl]amino]-1-oxopropan-2-yl]butanamide with MolForge

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Related Compounds

Crenigacestat
CID 71236992
N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 11364735
N-{(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-[2-(trifluoromethoxy)ethyl]azepan-3-yl}-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 23656921
N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-2-oxospiro[1,3-dihydro-1,8-naphthyridine-4,4'-piperidine]-1'-carboxamide
CID 11526993
N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide
CID 11584808
N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-hydroxyethyl)-2-oxoazepan-3-yl]-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 23656920
example 131 [WO2009133348]
CID 44468926
N-(Benzylcarbamoyl-methyl)-N-(2-methoxy-ethyl)-N'-pyridin-2-yl-succinamide
CID 650893
Pentanedioic acid (cyclohexylcarbamoyl-p-tolyl-methyl)-(2-methoxy-ethyl)-amide pyridin-2-ylamide
CID 653797
N-[(4-Fluoro-phenyl)-(2-methoxy-ethylcarbamoyl)-methyl]-N'-pyridin-2-yl-N-(tetrahydro-furan-2-ylmethyl)-succinamide
CID 656162
N-Cyclopentyl-N-[(4-fluoro-phenyl)-isopropylcarbamoyl-methyl]-N'-pyridin-2-yl-succinamide
CID 3204932
N-(3-Fluoro-phenyl)-N-[(4-fluoro-phenyl)-isopropylcarbamoyl-methyl]-N'-pyridin-2-yl-succinamide
CID 3204986

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[(2S)-1-[[(7R)-5-(2-hydroxyethyl)-6-oxo-7H-pyrido[2,3-d][3]benzazepin-7-yl]amino]-1-oxopropan-2-yl]butanamide?
The IUPAC name of 4,4,4-trifluoro-N-[(2S)-1-[[(7R)-5-(2-hydroxyethyl)-6-oxo-7H-pyrido[2,3-d][3]benzazepin-7-yl]amino]-1-oxopropan-2-yl]butanamide (CID 124660563) is 4,4,4-trifluoro-N-[(2S)-1-[[(7R)-5-(2-hydroxyethyl)-6-oxo-7H-pyrido[2,3-d][3]benzazepin-7-yl]amino]-1-oxopropan-2-yl]butanamide.
What is the SMILES notation for 4,4,4-trifluoro-N-[(2S)-1-[[(7R)-5-(2-hydroxyethyl)-6-oxo-7H-pyrido[2,3-d][3]benzazepin-7-yl]amino]-1-oxopropan-2-yl]butanamide?
The canonical SMILES for 4,4,4-trifluoro-N-[(2S)-1-[[(7R)-5-(2-hydroxyethyl)-6-oxo-7H-pyrido[2,3-d][3]benzazepin-7-yl]amino]-1-oxopropan-2-yl]butanamide is C[C@H](NC(=O)CCC(F)(F)F)C(=O)N[C@H]1C(=O)N(CCO)c2ncccc2-c2ccccc21.
What is the InChIKey of 4,4,4-trifluoro-N-[(2S)-1-[[(7R)-5-(2-hydroxyethyl)-6-oxo-7H-pyrido[2,3-d][3]benzazepin-7-yl]amino]-1-oxopropan-2-yl]butanamide?
The InChIKey is YCBAQKQAINQRFW-SCLBCKFNSA-N. The full InChI is InChI=1S/C22H23F3N4O4/c1-13(27-17(31)8-9-22(23,24)25)20(32)28-18-15-6-3-2-5-14(15)16-7-4-10-26-19(16)29(11-12-30)21(18)33/h2-7,10,13,18,30H,8-9,11-12H2,1H3,(H,27,31)(H,28,32)/t13-,18+/m0/s1.
What are the key properties of 4,4,4-trifluoro-N-[(2S)-1-[[(7R)-5-(2-hydroxyethyl)-6-oxo-7H-pyrido[2,3-d][3]benzazepin-7-yl]amino]-1-oxopropan-2-yl]butanamide?
4,4,4-trifluoro-N-[(2S)-1-[[(7R)-5-(2-hydroxyethyl)-6-oxo-7H-pyrido[2,3-d][3]benzazepin-7-yl]amino]-1-oxopropan-2-yl]butanamide has a molecular weight of 464.44 g/mol, XLogP of 2.09, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-[(2S)-1-[[(7R)-5-(2-hydroxyethyl)-6-oxo-7H-pyrido[2,3-d][3]benzazepin-7-yl]amino]-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 124660563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).