CID 166106307

C16H11BF4N4O2 — CID 166106307

IUPAC—
SMILES[B]c1ccc2c(c1)C(C(F)(F)F)CN(CC(=O)Nc1ncc(F)cn1)C2=O
InChIInChI=1S/C16H11BF4N4O2/c17-8-1-2-10-11(3-8)12(16(19,20)21)6-25(14(10)27)7-13(26)24-15-22-4-9(18)5-23-15/h1-5,12H,6-7H2,(H,22,23,24,26)
InChIKeyCMMKDHCRFCSNQL-UHFFFAOYSA-N
MW378.09 g/mol
LogP1.15
Rot. Bonds3

About CID 166106307

CID 166106307 (PubChem CID 166106307) has the molecular formula C16H11BF4N4O2 and a molecular weight of 378.09 g/mol.

Molecular Properties

Compound NameCID 166106307
PubChem CID166106307
Molecular FormulaC16H11BF4N4O2
Molecular Weight378.09 g/mol
Exact Mass378.09
IUPAC Name—
SMILES[B]c1ccc2c(c1)C(C(F)(F)F)CN(CC(=O)Nc1ncc(F)cn1)C2=O
InChIInChI=1S/C16H11BF4N4O2/c17-8-1-2-10-11(3-8)12(16(19,20)21)6-25(14(10)27)7-13(26)24-15-22-4-9(18)5-23-15/h1-5,12H,6-7H2,(H,22,23,24,26)
InChIKeyCMMKDHCRFCSNQL-UHFFFAOYSA-N
XLogP1.15
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.09
LogP ≤ 51.15
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

CID 163371521
CID 163371521
2-[6-bromo-4-(difluoromethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
CID 163371885
2-[(4R)-6-bromo-4-[(1R)-1-fluoroethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
CID 163371613
2-(6-bromo-1-oxo-3,4-dihydroisoquinolin-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide
CID 163371440
2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide
CID 163371837
2-[4-(1-fluorocyclopropyl)-8-oxo-9-azatricyclo[8.1.1.02,7]dodeca-2(7),3,5-trien-9-yl]-N-(5-fluoropyrimidin-2-yl)acetamide;molecular hydrogen
CID 172622850
2-[(2'R,4R)-6-chloro-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
CID 163371681
2-[1',1'-difluoro-6-(1-fluorocyclopropyl)-1-oxospiro[3H-isoquinoline-4,2'-cyclopropane]-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
CID 169212134
2-(6-cyano-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide
CID 163371391
2-[(4S)-6-bromo-1',1',5-trifluoro-1-oxospiro[3H-isoquinoline-4,2'-cyclopropane]-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
CID 163371330
N-(5-chloropyrimidin-2-yl)-2-(6-methyl-1-oxo-3,4-dihydroisoquinolin-2-yl)acetamide;ethane
CID 169212369
2-[(2'R,4R)-6-cyclopropyl-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(5-isocyanopyrimidin-2-yl)acetamide
CID 170542173

Frequently Asked Questions

What is the IUPAC name of CID 166106307?
The IUPAC name of CID 166106307 (CID 166106307) is not available.
What is the SMILES notation for CID 166106307?
The canonical SMILES for CID 166106307 is [B]c1ccc2c(c1)C(C(F)(F)F)CN(CC(=O)Nc1ncc(F)cn1)C2=O.
What is the InChIKey of CID 166106307?
The InChIKey is CMMKDHCRFCSNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BF4N4O2/c17-8-1-2-10-11(3-8)12(16(19,20)21)6-25(14(10)27)7-13(26)24-15-22-4-9(18)5-23-15/h1-5,12H,6-7H2,(H,22,23,24,26).
What are the key properties of CID 166106307?
CID 166106307 has a molecular weight of 378.09 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166106307 is sourced from PubChem (CID 166106307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).