CID 174112339

C23H19B2F2N7O3 — CID 174112339

IUPAC—
SMILES[B]C([B])(c1ccc(-c2nnc(C(F)F)o2)cc1)n1cc(-c2cccc(NC(=O)N3CCOCC3)c2)nn1
InChIInChI=1S/C23H19B2F2N7O3/c24-23(25,16-6-4-14(5-7-16)20-30-31-21(37-20)19(26)27)34-13-18(29-32-34)15-2-1-3-17(12-15)28-22(35)33-8-10-36-11-9-33/h1-7,12-13,19H,8-11H2,(H,28,35)
InChIKeyJMFWTWGAZQFOEI-UHFFFAOYSA-N
MW501.07 g/mol
LogP2.79
Rot. Bonds6

About CID 174112339

CID 174112339 (PubChem CID 174112339) has the molecular formula C23H19B2F2N7O3 and a molecular weight of 501.07 g/mol.

Molecular Properties

Compound NameCID 174112339
PubChem CID174112339
Molecular FormulaC23H19B2F2N7O3
Molecular Weight501.07 g/mol
Exact Mass501.17
IUPAC Name—
SMILES[B]C([B])(c1ccc(-c2nnc(C(F)F)o2)cc1)n1cc(-c2cccc(NC(=O)N3CCOCC3)c2)nn1
InChIInChI=1S/C23H19B2F2N7O3/c24-23(25,16-6-4-14(5-7-16)20-30-31-21(37-20)19(26)27)34-13-18(29-32-34)15-2-1-3-17(12-15)28-22(35)33-8-10-36-11-9-33/h1-7,12-13,19H,8-11H2,(H,28,35)
InChIKeyJMFWTWGAZQFOEI-UHFFFAOYSA-N
XLogP2.79
TPSA111.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.07
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]-2-methylpropanamide
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N-[3-(morpholine-4-carbonylamino)phenyl]morpholine-4-carboxamide
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tert-butyl N-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]phenyl]carbamate
CID 162767393
N-[5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-hydroxyphenyl]morpholine-4-carboxamide
CID 162722407
N-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]phenyl]formamide
CID 162443025
N-[3-(1H-indol-4-yl)phenyl]morpholine-4-carboxamide
CID 135372064
N-(3-acetamidophenyl)morpholine-4-carboxamide
CID 3707113
N-[2-[3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-2-methoxyphenyl]ethyl]morpholine-4-carboxamide
CID 140895103
N-(3-formamidophenyl)morpholine-4-carboxamide
CID 168652828
2-[1-[3-(morpholine-4-carbonylamino)phenyl]triazol-4-yl]pyridine-4-carboxylic acid
CID 175412831
[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 162443407
1-[4-[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]piperazin-1-yl]ethanone
CID 162443320

Frequently Asked Questions

What is the IUPAC name of CID 174112339?
The IUPAC name of CID 174112339 (CID 174112339) is not available.
What is the SMILES notation for CID 174112339?
The canonical SMILES for CID 174112339 is [B]C([B])(c1ccc(-c2nnc(C(F)F)o2)cc1)n1cc(-c2cccc(NC(=O)N3CCOCC3)c2)nn1.
What is the InChIKey of CID 174112339?
The InChIKey is JMFWTWGAZQFOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19B2F2N7O3/c24-23(25,16-6-4-14(5-7-16)20-30-31-21(37-20)19(26)27)34-13-18(29-32-34)15-2-1-3-17(12-15)28-22(35)33-8-10-36-11-9-33/h1-7,12-13,19H,8-11H2,(H,28,35).
What are the key properties of CID 174112339?
CID 174112339 has a molecular weight of 501.07 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174112339 is sourced from PubChem (CID 174112339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).