CID 166140480

C32H29B6ClF3N9O7 — CID 166140480

IUPAC—
SMILES[B]C.[B]C1N(C(=O)c2ncnc(C)c2O)C([B])(O)C([B])(O)N(c2c(CC)n(CC(=O)Nc3ccc(C(F)(F)F)cc3Cl)c3nc(C4=CCOCC4)nn3c2=O)C1([B])[B]
InChIInChI=1S/C31H26B5ClF3N9O7.CH3B/c1-3-18-21(49-28(33,34)26(32)47(30(35,54)31(49,36)55)24(52)20-22(51)13(2)41-12-42-20)25(53)48-27(44-23(45-48)14-6-8-56-9-7-14)46(18)11-19(50)43-17-5-4-15(10-16(17)37)29(38,39)40;1-2/h4-6,10,12,26,51,54-55H,3,7-9,11H2,1-2H3,(H,43,50);1H3
InChIKeyVAMYFTCKYNAWID-UHFFFAOYSA-N
MW808.96 g/mol
LogP-0.35
Rot. Bonds7

About CID 166140480

CID 166140480 (PubChem CID 166140480) has the molecular formula C32H29B6ClF3N9O7 and a molecular weight of 808.96 g/mol.

Molecular Properties

Compound NameCID 166140480
PubChem CID166140480
Molecular FormulaC32H29B6ClF3N9O7
Molecular Weight808.96 g/mol
Exact Mass809.24
IUPAC Name—
SMILES[B]C.[B]C1N(C(=O)c2ncnc(C)c2O)C([B])(O)C([B])(O)N(c2c(CC)n(CC(=O)Nc3ccc(C(F)(F)F)cc3Cl)c3nc(C4=CCOCC4)nn3c2=O)C1([B])[B]
InChIInChI=1S/C31H26B5ClF3N9O7.CH3B/c1-3-18-21(49-28(33,34)26(32)47(30(35,54)31(49,36)55)24(52)20-22(51)13(2)41-12-42-20)25(53)48-27(44-23(45-48)14-6-8-56-9-7-14)46(18)11-19(50)43-17-5-4-15(10-16(17)37)29(38,39)40;1-2/h4-6,10,12,26,51,54-55H,3,7-9,11H2,1-2H3,(H,43,50);1H3
InChIKeyVAMYFTCKYNAWID-UHFFFAOYSA-N
XLogP-0.35
TPSA200.54 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.96
LogP ≤ 5-0.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
CID 177322530
2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 166140915
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-(3-methylpiperazin-1-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
CID 167354300
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-(3,6-dihydro-2H-pyran-4-yl)-3'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,8'-3-azabicyclo[3.2.1]octane]-8-yl]acetamide
CID 177162815
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-(3,6-dihydro-2H-pyran-4-yl)-2'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,5'-2-azabicyclo[4.2.0]octane]-8-yl]acetamide
CID 177162165
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-(3,6-dihydro-2H-pyran-4-yl)-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-5,6-dimethyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide
CID 177161699
N-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[(1R,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
CID 171734547
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
CID 166140622
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[3-fluoro-1-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperidin-4-yl]-5-(1-hydroxyethyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
CID 177161791
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(1S,5R,6S,10'R,12'S)-5'-(3,6-dihydro-2H-pyran-4-yl)-2-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-11'-methylidene-2'-oxospiro[2-azabicyclo[4.1.0]heptane-5,13'-3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene]-8'-yl]acetamide
CID 177161921
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(1'S,6S,6'S)-11-(3,6-dihydro-2H-pyran-4-yl)-2'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,5'-2-azabicyclo[4.2.0]octane]-8-yl]acetamide
CID 177162945
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5,6-dimethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
CID 177322549

Frequently Asked Questions

What is the IUPAC name of CID 166140480?
The IUPAC name of CID 166140480 (CID 166140480) is not available.
What is the SMILES notation for CID 166140480?
The canonical SMILES for CID 166140480 is [B]C.[B]C1N(C(=O)c2ncnc(C)c2O)C([B])(O)C([B])(O)N(c2c(CC)n(CC(=O)Nc3ccc(C(F)(F)F)cc3Cl)c3nc(C4=CCOCC4)nn3c2=O)C1([B])[B].
What is the InChIKey of CID 166140480?
The InChIKey is VAMYFTCKYNAWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26B5ClF3N9O7.CH3B/c1-3-18-21(49-28(33,34)26(32)47(30(35,54)31(49,36)55)24(52)20-22(51)13(2)41-12-42-20)25(53)48-27(44-23(45-48)14-6-8-56-9-7-14)46(18)11-19(50)43-17-5-4-15(10-16(17)37)29(38,39)40;1-2/h4-6,10,12,26,51,54-55H,3,7-9,11H2,1-2H3,(H,43,50);1H3.
What are the key properties of CID 166140480?
CID 166140480 has a molecular weight of 808.96 g/mol, XLogP of -0.35, 7 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166140480 is sourced from PubChem (CID 166140480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).