CID 166080397

C27H27F3N6O2+ — CID 166080397

IUPAC—
SMILESCN1CC=C(c2cc(C(F)(F)F)c3cn(-c4cccc(C5(C[C]6N=NC=[N+]6C)COC5)c4)c(=O)n3c2)CC1
InChIInChI=1S/C27H27F3N6O2/c1-33-8-6-18(7-9-33)19-10-22(27(28,29)30)23-14-35(25(37)36(23)13-19)21-5-3-4-20(11-21)26(15-38-16-26)12-24-32-31-17-34(24)2/h3-6,10-11,13-14,17H,7-9,12,15-16H2,1-2H3/q+1
InChIKeyBSIVJIGQVYJKKZ-UHFFFAOYSA-N
MW524.55 g/mol
LogP4.11
Rot. Bonds5

About CID 166080397

CID 166080397 (PubChem CID 166080397) has the molecular formula C27H27F3N6O2+ and a molecular weight of 524.55 g/mol.

Molecular Properties

Compound NameCID 166080397
PubChem CID166080397
Molecular FormulaC27H27F3N6O2+
Molecular Weight524.55 g/mol
Exact Mass524.21
IUPAC Name—
SMILESCN1CC=C(c2cc(C(F)(F)F)c3cn(-c4cccc(C5(C[C]6N=NC=[N+]6C)COC5)c4)c(=O)n3c2)CC1
InChIInChI=1S/C27H27F3N6O2/c1-33-8-6-18(7-9-33)19-10-22(27(28,29)30)23-14-35(25(37)36(23)13-19)21-5-3-4-20(11-21)26(15-38-16-26)12-24-32-31-17-34(24)2/h3-6,10-11,13-14,17H,7-9,12,15-16H2,1-2H3/q+1
InChIKeyBSIVJIGQVYJKKZ-UHFFFAOYSA-N
XLogP4.11
TPSA66.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.55
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

CID 166078860
CID 166078860
6-chloro-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 166080314
6-bromo-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 166080249
6-[(2-hydroxyethylamino)methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 166079453
6-[[2-methoxyethyl(methyl)amino]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 166079210
6-[1-[(2R)-2-methylmorpholin-4-yl]ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 166079441
8-(1,1-difluoroethyl)-6-[(4-methoxypiperidin-1-yl)methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]imidazo[1,5-a]pyridin-3-one
CID 166079282
6-acetyl-2-[3-[3-[[4-(difluoromethyl)-1,2,4-triazol-3-yl]methyl]oxetan-3-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 171753778
6-[[(3R)-3-isocyanopyrrolidin-1-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 171753644
6-[(2,2-dimethylmorpholin-4-yl)methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 166080079
2-[3-[3-[[4-(difluoromethyl)-1,2,4-triazol-3-yl]methyl]oxetan-3-yl]phenyl]-6-(1-ethoxyethenyl)-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 167186710
tert-butyl 4-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]piperidine-1-carboxylate
CID 171753466

Frequently Asked Questions

What is the IUPAC name of CID 166080397?
The IUPAC name of CID 166080397 (CID 166080397) is not available.
What is the SMILES notation for CID 166080397?
The canonical SMILES for CID 166080397 is CN1CC=C(c2cc(C(F)(F)F)c3cn(-c4cccc(C5(C[C]6N=NC=[N+]6C)COC5)c4)c(=O)n3c2)CC1.
What is the InChIKey of CID 166080397?
The InChIKey is BSIVJIGQVYJKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O2/c1-33-8-6-18(7-9-33)19-10-22(27(28,29)30)23-14-35(25(37)36(23)13-19)21-5-3-4-20(11-21)26(15-38-16-26)12-24-32-31-17-34(24)2/h3-6,10-11,13-14,17H,7-9,12,15-16H2,1-2H3/q+1.
What are the key properties of CID 166080397?
CID 166080397 has a molecular weight of 524.55 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166080397 is sourced from PubChem (CID 166080397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).