CID 162520155

C13H7BClF3N2O3 — CID 162520155

IUPAC—
SMILES[B]C(O)(O)c1ncc(-c2c(C(F)F)ccc(Cl)c2F)nc1C=O
InChIInChI=1S/C13H7BClF3N2O3/c14-13(22,23)11-8(4-21)20-7(3-19-11)9-5(12(17)18)1-2-6(15)10(9)16/h1-4,12,22-23H
InChIKeyDUJWVZKUCOGRSX-UHFFFAOYSA-N
MW342.47 g/mol
LogP1.95
Rot. Bonds4

About CID 162520155

CID 162520155 (PubChem CID 162520155) has the molecular formula C13H7BClF3N2O3 and a molecular weight of 342.47 g/mol.

Molecular Properties

Compound NameCID 162520155
PubChem CID162520155
Molecular FormulaC13H7BClF3N2O3
Molecular Weight342.47 g/mol
Exact Mass342.02
IUPAC Name—
SMILES[B]C(O)(O)c1ncc(-c2c(C(F)F)ccc(Cl)c2F)nc1C=O
InChIInChI=1S/C13H7BClF3N2O3/c14-13(22,23)11-8(4-21)20-7(3-19-11)9-5(12(17)18)1-2-6(15)10(9)16/h1-4,12,22-23H
InChIKeyDUJWVZKUCOGRSX-UHFFFAOYSA-N
XLogP1.95
TPSA83.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-(difluoromethyl)pyrazine-2-carboxylate
CID 175888722
6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-(dimethylamino)pyrazine-2-carboxylic acid
CID 170542884
4-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]pyrimidine
CID 150273682
6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-(2-hydroxypropan-2-yl)-N-[1-[(1S)-1-[2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide
CID 168679582
3,4-dichloro-5-(difluoromethyl)pyridine-2-carbaldehyde
CID 130099393
5-(difluoromethyl)-4-fluoro-3-(trifluoromethyl)pyridine-2-carbaldehyde
CID 133104330
5-(difluoromethyl)-3-fluoro-4-(trifluoromethyl)pyridine-2-carbaldehyde
CID 130082471
5-(difluoromethyl)-3-fluoro-4-methylpyridine-2-carbaldehyde
CID 130081157
6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[[5-chloro-6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]methyl]pyrazol-4-yl]-3-methylpyrazine-2-carboxamide
CID 162520227
6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[[5-methyl-6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide
CID 166898700
4-chloro-6-(difluoromethyl)-3-fluoropyridine-2-carbaldehyde
CID 118839466
6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[[2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide
CID 168679527

Frequently Asked Questions

What is the IUPAC name of CID 162520155?
The IUPAC name of CID 162520155 (CID 162520155) is not available.
What is the SMILES notation for CID 162520155?
The canonical SMILES for CID 162520155 is [B]C(O)(O)c1ncc(-c2c(C(F)F)ccc(Cl)c2F)nc1C=O.
What is the InChIKey of CID 162520155?
The InChIKey is DUJWVZKUCOGRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BClF3N2O3/c14-13(22,23)11-8(4-21)20-7(3-19-11)9-5(12(17)18)1-2-6(15)10(9)16/h1-4,12,22-23H.
What are the key properties of CID 162520155?
CID 162520155 has a molecular weight of 342.47 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162520155 is sourced from PubChem (CID 162520155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).