CID 124660563

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](C(=O)N[C@@H]1C2=CC=CC=C2C3=C(N=CC=C3)N(C1=O)CCO)NC(=O)CCC(F)(F)F
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
MW464.40 g/mol
LogP1.80
Rot. Bonds7

About CID 124660563

CID 124660563 (PubChem CID 124660563) has the molecular formula C22H23F3N4O4 and a molecular weight of 464.40 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 NameCID 124660563
PubChem CID124660563
Molecular FormulaC22H23F3N4O4
Molecular Weight464.40 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](C(=O)N[C@@H]1C2=CC=CC=C2C3=C(N=CC=C3)N(C1=O)CCO)NC(=O)CCC(F)(F)F
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
XLogP1.80
TPSA112.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity720

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.40
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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 CID 124660563?
The IUPAC name of CID 124660563 (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 CID 124660563?
The canonical SMILES for CID 124660563 is C[C@@H](C(=O)N[C@@H]1C2=CC=CC=C2C3=C(N=CC=C3)N(C1=O)CCO)NC(=O)CCC(F)(F)F.
What is the InChIKey of CID 124660563?
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 CID 124660563?
CID 124660563 has a molecular weight of 464.40 g/mol, XLogP of 1.80, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 124660563 is sourced from PubChem (CID 124660563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).