[3-[3-(tert-butylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3,5-bis(trifluoromethyl)benzoate

C26H21F6N3O2 — CID 4042450

IUPAC[3-[3-(tert-butylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3,5-bis(trifluoromethyl)benzoate
SMILESCC(C)(C)Nc1c(-c2cccc(OC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)nc2ccccn12
InChIInChI=1S/C26H21F6N3O2/c1-24(2,3)34-22-21(33-20-9-4-5-10-35(20)22)15-7-6-8-19(13-15)37-23(36)16-11-17(25(27,28)29)14-18(12-16)26(30,31)32/h4-14,34H,1-3H3
InChIKeyNVLMMRABTWMNNC-UHFFFAOYSA-N
MW521.46 g/mol
LogP7.47
Rot. Bonds4

About [3-[3-(tert-butylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3,5-bis(trifluoromethyl)benzoate

[3-[3-(tert-butylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3,5-bis(trifluoromethyl)benzoate (PubChem CID 4042450) has the molecular formula C26H21F6N3O2 and a molecular weight of 521.46 g/mol. Its IUPAC name is [3-[3-(tert-butylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3,5-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[3-[3-(tert-butylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3,5-bis(trifluoromethyl)benzoate
PubChem CID4042450
Molecular FormulaC26H21F6N3O2
Molecular Weight521.46 g/mol
Exact Mass521.15
IUPAC Name[3-[3-(tert-butylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3,5-bis(trifluoromethyl)benzoate
SMILESCC(C)(C)Nc1c(-c2cccc(OC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)nc2ccccn12
InChIInChI=1S/C26H21F6N3O2/c1-24(2,3)34-22-21(33-20-9-4-5-10-35(20)22)15-7-6-8-19(13-15)37-23(36)16-11-17(25(27,28)29)14-18(12-16)26(30,31)32/h4-14,34H,1-3H3
InChIKeyNVLMMRABTWMNNC-UHFFFAOYSA-N
XLogP7.47
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.46
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[3-(tert-butylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] naphthalene-2-carboxylate
CID 3276136
[3-[3-(tert-butylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-methoxybenzoate
CID 5027401
[3-[3-(tert-butylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-chlorobenzenesulfonate
CID 3536356
N-tert-butyl-2-(3-chlorophenyl)imidazo[1,2-a]pyridin-3-amine
CID 809106
[2-methoxy-4-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3,5-dimethoxybenzoate
CID 3958228
[4-[3-(benzylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-tert-butylbenzoate
CID 42743708
N-tert-butyl-2-[3-(6-methoxy-1H-benzimidazol-2-yl)phenyl]imidazo[1,2-a]pyridin-3-amine
CID 56925544
[3-(1-phenylimidazo[1,5-a]pyridin-3-yl)phenyl] 4-methylbenzoate
CID 21178049
2-anthracen-9-yl-N-tert-butylimidazo[1,2-a]pyridin-3-amine
CID 71461760
N-[2-(3-chlorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]-3,5-bis(trifluoromethyl)benzamide
CID 42694362
4-fluoro-N-[2-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]benzamide
CID 42694194
3,5-dichloro-N-[2-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]benzamide
CID 42694201

Frequently Asked Questions

What is the IUPAC name of [3-[3-(tert-butylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3,5-bis(trifluoromethyl)benzoate?
The IUPAC name of [3-[3-(tert-butylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3,5-bis(trifluoromethyl)benzoate (CID 4042450) is [3-[3-(tert-butylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3,5-bis(trifluoromethyl)benzoate.
What is the SMILES notation for [3-[3-(tert-butylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3,5-bis(trifluoromethyl)benzoate?
The canonical SMILES for [3-[3-(tert-butylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3,5-bis(trifluoromethyl)benzoate is CC(C)(C)Nc1c(-c2cccc(OC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)nc2ccccn12.
What is the InChIKey of [3-[3-(tert-butylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3,5-bis(trifluoromethyl)benzoate?
The InChIKey is NVLMMRABTWMNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F6N3O2/c1-24(2,3)34-22-21(33-20-9-4-5-10-35(20)22)15-7-6-8-19(13-15)37-23(36)16-11-17(25(27,28)29)14-18(12-16)26(30,31)32/h4-14,34H,1-3H3.
What are the key properties of [3-[3-(tert-butylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3,5-bis(trifluoromethyl)benzoate?
[3-[3-(tert-butylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3,5-bis(trifluoromethyl)benzoate has a molecular weight of 521.46 g/mol, XLogP of 7.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(tert-butylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3,5-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 4042450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).