CID 153270924

C21H14BF5N2O3 — CID 153270924

IUPAC—
SMILES[B]c1ccc(C[C@H](NC(=O)c2c(F)cccc2F)C(=O)OC)c2cc(C(F)(F)F)cnc12
InChIInChI=1S/C21H14BF5N2O3/c1-32-20(31)16(29-19(30)17-14(23)3-2-4-15(17)24)7-10-5-6-13(22)18-12(10)8-11(9-28-18)21(25,26)27/h2-6,8-9,16H,7H2,1H3,(H,29,30)/t16-/m0/s1
InChIKeyPPJPRZVYXJXCIC-INIZCTEOSA-N
MW448.16 g/mol
LogP2.84
Rot. Bonds5

About CID 153270924

CID 153270924 (PubChem CID 153270924) has the molecular formula C21H14BF5N2O3 and a molecular weight of 448.16 g/mol.

Molecular Properties

Compound NameCID 153270924
PubChem CID153270924
Molecular FormulaC21H14BF5N2O3
Molecular Weight448.16 g/mol
Exact Mass448.10
IUPAC Name—
SMILES[B]c1ccc(C[C@H](NC(=O)c2c(F)cccc2F)C(=O)OC)c2cc(C(F)(F)F)cnc12
InChIInChI=1S/C21H14BF5N2O3/c1-32-20(31)16(29-19(30)17-14(23)3-2-4-15(17)24)7-10-5-6-13(22)18-12(10)8-11(9-28-18)21(25,26)27/h2-6,8-9,16H,7H2,1H3,(H,29,30)/t16-/m0/s1
InChIKeyPPJPRZVYXJXCIC-INIZCTEOSA-N
XLogP2.84
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.16
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-3-(trifluoromethyl)quinolin-5-yl]propanoate
CID 158854367
methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]propanoate
CID 159563301
[(2S)-2-[(2,6-difluorobenzoyl)amino]-3-methoxy-3-oxopropyl] 2,6-difluorobenzoate
CID 22212268
[5-[(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-methoxy-3-oxopropyl]quinolin-8-yl]boronic acid
CID 149096064
methyl 2-[(2-chloro-6-fluorobenzoyl)amino]-3-phenylpropanoate
CID 110493573
2-[(2,6-difluorobenzoyl)amino]-3-[8-(5-fluoroquinolin-8-yl)quinolin-5-yl]propanoic acid
CID 146566997
methyl 3-(3-fluoro-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156599503
(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid
CID 146614487
methyl (2S)-3-phenyl-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoate
CID 8010923
(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-[2-oxo-4,5-bis(trifluoromethyl)-1-pyridinyl]isoquinolin-5-yl]propanoic acid
CID 177292276
methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,4-dimethyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate
CID 157359025
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4-fluoro-2-methoxy-5-methylphenyl)quinolin-8-yl]propanoate
CID 159058974

Frequently Asked Questions

What is the IUPAC name of CID 153270924?
The IUPAC name of CID 153270924 (CID 153270924) is not available.
What is the SMILES notation for CID 153270924?
The canonical SMILES for CID 153270924 is [B]c1ccc(C[C@H](NC(=O)c2c(F)cccc2F)C(=O)OC)c2cc(C(F)(F)F)cnc12.
What is the InChIKey of CID 153270924?
The InChIKey is PPJPRZVYXJXCIC-INIZCTEOSA-N. The full InChI is InChI=1S/C21H14BF5N2O3/c1-32-20(31)16(29-19(30)17-14(23)3-2-4-15(17)24)7-10-5-6-13(22)18-12(10)8-11(9-28-18)21(25,26)27/h2-6,8-9,16H,7H2,1H3,(H,29,30)/t16-/m0/s1.
What are the key properties of CID 153270924?
CID 153270924 has a molecular weight of 448.16 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153270924 is sourced from PubChem (CID 153270924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).