[[5-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)imidazo[4,5-b]pyridin-2-yl]amino]methanesulfonic acid

C25H31FN6O3S — CID 175061112

About [[5-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)imidazo[4,5-b]pyridin-2-yl]amino]methanesulfonic acid

[[5-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)imidazo[4,5-b]pyridin-2-yl]amino]methanesulfonic acid (PubChem CID 175061112) has the molecular formula C25H31FN6O3S and a molecular weight of 514.63 g/mol. Its IUPAC name is [[5-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)imidazo[4,5-b]pyridin-2-yl]amino]methanesulfonic acid.

Molecular Properties

• Compound Name: [[5-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)imidazo[4,5-b]pyridin-2-yl]amino]methanesulfonic acid
• PubChem CID: 175061112
• Molecular Formula: C25H31FN6O3S
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.22
• IUPAC Name: [[5-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)imidazo[4,5-b]pyridin-2-yl]amino]methanesulfonic acid
• SMILES: CC(C)(C)Cn1c(NCS(=O)(=O)O)nc2ccc(-c3[nH]c(C(C)(C)C)nc3-c3ccc(F)cc3)nc21
• InChI: InChI=1S/C25H31FN6O3S/c1-24(2,3)13-32-21-18(29-23(32)27-14-36(33,34)35)12-11-17(28-21)20-19(15-7-9-16(26)10-8-15)30-22(31-20)25(4,5)6/h7-12H,13-14H2,1-6H3,(H,27,29)(H,30,31)(H,33,34,35)
• InChIKey: DYFDYAKFYKPHRS-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 125.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[5-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)imidazo[4,5-b]pyridin-2-yl]amino]methanesulfonic acid?

The IUPAC name of [[5-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)imidazo[4,5-b]pyridin-2-yl]amino]methanesulfonic acid (CID 175061112) is [[5-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)imidazo[4,5-b]pyridin-2-yl]amino]methanesulfonic acid.

What is the SMILES notation for [[5-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)imidazo[4,5-b]pyridin-2-yl]amino]methanesulfonic acid?

The canonical SMILES for [[5-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)imidazo[4,5-b]pyridin-2-yl]amino]methanesulfonic acid is CC(C)(C)Cn1c(NCS(=O)(=O)O)nc2ccc(-c3[nH]c(C(C)(C)C)nc3-c3ccc(F)cc3)nc21.

What is the InChIKey of [[5-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)imidazo[4,5-b]pyridin-2-yl]amino]methanesulfonic acid?

The InChIKey is DYFDYAKFYKPHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN6O3S/c1-24(2,3)13-32-21-18(29-23(32)27-14-36(33,34)35)12-11-17(28-21)20-19(15-7-9-16(26)10-8-15)30-22(31-20)25(4,5)6/h7-12H,13-14H2,1-6H3,(H,27,29)(H,30,31)(H,33,34,35).

What are the key properties of [[5-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)imidazo[4,5-b]pyridin-2-yl]amino]methanesulfonic acid?

[[5-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)imidazo[4,5-b]pyridin-2-yl]amino]methanesulfonic acid has a molecular weight of 514.63 g/mol, XLogP of 5.23, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)imidazo[4,5-b]pyridin-2-yl]amino]methanesulfonic acid is sourced from PubChem (CID 175061112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).