[2-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3-(trifluoromethyl)benzenesulfonate

C27H26F3N3O3S — CID 3904263

IUPAC[2-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESCc1ccn2c(NC3CCCCC3)c(-c3ccccc3OS(=O)(=O)c3cccc(C(F)(F)F)c3)nc2c1
InChIInChI=1S/C27H26F3N3O3S/c1-18-14-15-33-24(16-18)32-25(26(33)31-20-9-3-2-4-10-20)22-12-5-6-13-23(22)36-37(34,35)21-11-7-8-19(17-21)27(28,29)30/h5-8,11-17,20,31H,2-4,9-10H2,1H3
InChIKeyDWROCSCBSHNRGW-UHFFFAOYSA-N
MW529.58 g/mol
LogP6.84
Rot. Bonds6

About [2-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3-(trifluoromethyl)benzenesulfonate

[2-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3-(trifluoromethyl)benzenesulfonate (PubChem CID 3904263) has the molecular formula C27H26F3N3O3S and a molecular weight of 529.58 g/mol. Its IUPAC name is [2-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[2-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3-(trifluoromethyl)benzenesulfonate
PubChem CID3904263
Molecular FormulaC27H26F3N3O3S
Molecular Weight529.58 g/mol
Exact Mass529.16
IUPAC Name[2-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESCc1ccn2c(NC3CCCCC3)c(-c3ccccc3OS(=O)(=O)c3cccc(C(F)(F)F)c3)nc2c1
InChIInChI=1S/C27H26F3N3O3S/c1-18-14-15-33-24(16-18)32-25(26(33)31-20-9-3-2-4-10-20)22-12-5-6-13-23(22)36-37(34,35)21-11-7-8-19(17-21)27(28,29)30/h5-8,11-17,20,31H,2-4,9-10H2,1H3
InChIKeyDWROCSCBSHNRGW-UHFFFAOYSA-N
XLogP6.84
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.58
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [2-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3-(trifluoromethyl)benzenesulfonate with MolForge

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Related Compounds

[2-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] phenylmethanesulfonate
CID 3557743
N-cyclopentyl-2-(2,3-dimethoxyphenyl)-7-methylimidazo[1,2-a]pyridin-3-amine
CID 1139308
[3-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-methoxybenzenesulfonate
CID 3439834
N-cyclohexyl-7-methyl-2-(2-nitrophenyl)imidazo[1,2-a]pyridin-3-amine
CID 4217109
[2-[6-bromo-3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] naphthalene-2-sulfonate
CID 4543708
[3-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2,4,6-trimethylbenzenesulfonate
CID 3928909
[2-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-pentylbenzoate
CID 42658907
[3-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] octane-1-sulfonate
CID 42743329
[3-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] cyclopentanecarboxylate
CID 3295389
[2-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-nitrobenzenesulfonate
CID 4000156
4-[3-(cyclopentylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenol
CID 855600
3-(cyclohexylamino)-2-(2-methylphenyl)imidazo[1,2-a]pyridine-7-carbonitrile
CID 143687666

Frequently Asked Questions

What is the IUPAC name of [2-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [2-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3-(trifluoromethyl)benzenesulfonate (CID 3904263) is [2-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [2-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [2-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3-(trifluoromethyl)benzenesulfonate is Cc1ccn2c(NC3CCCCC3)c(-c3ccccc3OS(=O)(=O)c3cccc(C(F)(F)F)c3)nc2c1.
What is the InChIKey of [2-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The InChIKey is DWROCSCBSHNRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O3S/c1-18-14-15-33-24(16-18)32-25(26(33)31-20-9-3-2-4-10-20)22-12-5-6-13-23(22)36-37(34,35)21-11-7-8-19(17-21)27(28,29)30/h5-8,11-17,20,31H,2-4,9-10H2,1H3.
What are the key properties of [2-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
[2-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3-(trifluoromethyl)benzenesulfonate has a molecular weight of 529.58 g/mol, XLogP of 6.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 3904263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).