CID 166080354

C28H30F3N6OSi — CID 166080354

IUPAC—
SMILESCn1cnnc1C(c1cccc(-n2cc3c(C(F)(F)F)cc(CN4CCC[C@@]4(C)[Si])cn3c2=O)c1)C1CCC1
InChIInChI=1S/C28H30F3N6OSi/c1-27(39)10-5-11-35(27)14-18-12-22(28(29,30)31)23-16-36(26(38)37(23)15-18)21-9-4-8-20(13-21)24(19-6-3-7-19)25-33-32-17-34(25)2/h4,8-9,12-13,15-17,19,24H,3,5-7,10-11,14H2,1-2H3/t24?,27-/m1/s1
InChIKeyRUJRQWJVJVHALS-LFHRXCRSSA-N
MW551.67 g/mol
LogP4.65
Rot. Bonds6

About CID 166080354

CID 166080354 (PubChem CID 166080354) has the molecular formula C28H30F3N6OSi and a molecular weight of 551.67 g/mol.

Molecular Properties

Compound NameCID 166080354
PubChem CID166080354
Molecular FormulaC28H30F3N6OSi
Molecular Weight551.67 g/mol
Exact Mass551.22
IUPAC Name—
SMILESCn1cnnc1C(c1cccc(-n2cc3c(C(F)(F)F)cc(CN4CCC[C@@]4(C)[Si])cn3c2=O)c1)C1CCC1
InChIInChI=1S/C28H30F3N6OSi/c1-27(39)10-5-11-35(27)14-18-12-22(28(29,30)31)23-16-36(26(38)37(23)15-18)21-9-4-8-20(13-21)24(19-6-3-7-19)25-33-32-17-34(25)2/h4,8-9,12-13,15-17,19,24H,3,5-7,10-11,14H2,1-2H3/t24?,27-/m1/s1
InChIKeyRUJRQWJVJVHALS-LFHRXCRSSA-N
XLogP4.65
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.67
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(3,3-difluoropiperidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 166080412
2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[[(3R)-3-hydroxy-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 166080087
2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 171753061
2-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 171752726
2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[[(2S)-2-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 166080447
2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(2-methyl-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 166079153
2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(6-methyl-5-oxo-2,6-diazaspiro[3.4]octan-2-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 166080058
3-[[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]-1,3-oxazolidin-2-one
CID 167186456
2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[[(5S)-5-methyl-3-oxopyrazolidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 166079070
2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridine-6-carboxylic acid
CID 166079619
2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[[methyl(oxetan-3-yl)amino]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 166079274
2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-(6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-ylmethyl)-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 166079033

Frequently Asked Questions

What is the IUPAC name of CID 166080354?
The IUPAC name of CID 166080354 (CID 166080354) is not available.
What is the SMILES notation for CID 166080354?
The canonical SMILES for CID 166080354 is Cn1cnnc1C(c1cccc(-n2cc3c(C(F)(F)F)cc(CN4CCC[C@@]4(C)[Si])cn3c2=O)c1)C1CCC1.
What is the InChIKey of CID 166080354?
The InChIKey is RUJRQWJVJVHALS-LFHRXCRSSA-N. The full InChI is InChI=1S/C28H30F3N6OSi/c1-27(39)10-5-11-35(27)14-18-12-22(28(29,30)31)23-16-36(26(38)37(23)15-18)21-9-4-8-20(13-21)24(19-6-3-7-19)25-33-32-17-34(25)2/h4,8-9,12-13,15-17,19,24H,3,5-7,10-11,14H2,1-2H3/t24?,27-/m1/s1.
What are the key properties of CID 166080354?
CID 166080354 has a molecular weight of 551.67 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166080354 is sourced from PubChem (CID 166080354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).