tert-butyl-[2-[[6-[2-chloro-3-(trifluoromethyl)benzoyl]-3-(5-fluoropyrimidin-2-yl)-7-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl]methoxy]ethyl]-methylsulfanium

C27H31ClF4N5O2S+ — CID 146978878

About tert-butyl-[2-[[6-[2-chloro-3-(trifluoromethyl)benzoyl]-3-(5-fluoropyrimidin-2-yl)-7-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl]methoxy]ethyl]-methylsulfanium

tert-butyl-[2-[[6-[2-chloro-3-(trifluoromethyl)benzoyl]-3-(5-fluoropyrimidin-2-yl)-7-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl]methoxy]ethyl]-methylsulfanium (PubChem CID 146978878) has the molecular formula C27H31ClF4N5O2S+ and a molecular weight of 601.09 g/mol. Its IUPAC name is tert-butyl-[2-[[6-[2-chloro-3-(trifluoromethyl)benzoyl]-3-(5-fluoropyrimidin-2-yl)-7-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl]methoxy]ethyl]-methylsulfanium.

Molecular Properties

• Compound Name: tert-butyl-[2-[[6-[2-chloro-3-(trifluoromethyl)benzoyl]-3-(5-fluoropyrimidin-2-yl)-7-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl]methoxy]ethyl]-methylsulfanium
• PubChem CID: 146978878
• Molecular Formula: C27H31ClF4N5O2S+
• Molecular Weight: 601.09 g/mol
• Exact Mass: 600.18
• IUPAC Name: tert-butyl-[2-[[6-[2-chloro-3-(trifluoromethyl)benzoyl]-3-(5-fluoropyrimidin-2-yl)-7-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl]methoxy]ethyl]-methylsulfanium
• SMILES: CC1c2nn(COCC[S+](C)C(C)(C)C)c(-c3ncc(F)cn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl
• InChI: InChI=1S/C27H31ClF4N5O2S/c1-16-22-19(9-10-36(16)25(38)18-7-6-8-20(21(18)28)27(30,31)32)23(24-33-13-17(29)14-34-24)37(35-22)15-39-11-12-40(5)26(2,3)4/h6-8,13-14,16H,9-12,15H2,1-5H3/q+1
• InChIKey: ANXJYROINZCBBM-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 73.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.09
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[[6-[2-chloro-3-(trifluoromethyl)benzoyl]-3-(5-fluoropyrimidin-2-yl)-7-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl]methoxy]ethyl]-methylsulfanium?

The IUPAC name of tert-butyl-[2-[[6-[2-chloro-3-(trifluoromethyl)benzoyl]-3-(5-fluoropyrimidin-2-yl)-7-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl]methoxy]ethyl]-methylsulfanium (CID 146978878) is tert-butyl-[2-[[6-[2-chloro-3-(trifluoromethyl)benzoyl]-3-(5-fluoropyrimidin-2-yl)-7-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl]methoxy]ethyl]-methylsulfanium.

What is the SMILES notation for tert-butyl-[2-[[6-[2-chloro-3-(trifluoromethyl)benzoyl]-3-(5-fluoropyrimidin-2-yl)-7-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl]methoxy]ethyl]-methylsulfanium?

The canonical SMILES for tert-butyl-[2-[[6-[2-chloro-3-(trifluoromethyl)benzoyl]-3-(5-fluoropyrimidin-2-yl)-7-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl]methoxy]ethyl]-methylsulfanium is CC1c2nn(COCC[S+](C)C(C)(C)C)c(-c3ncc(F)cn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl.

What is the InChIKey of tert-butyl-[2-[[6-[2-chloro-3-(trifluoromethyl)benzoyl]-3-(5-fluoropyrimidin-2-yl)-7-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl]methoxy]ethyl]-methylsulfanium?

The InChIKey is ANXJYROINZCBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClF4N5O2S/c1-16-22-19(9-10-36(16)25(38)18-7-6-8-20(21(18)28)27(30,31)32)23(24-33-13-17(29)14-34-24)37(35-22)15-39-11-12-40(5)26(2,3)4/h6-8,13-14,16H,9-12,15H2,1-5H3/q+1.

What are the key properties of tert-butyl-[2-[[6-[2-chloro-3-(trifluoromethyl)benzoyl]-3-(5-fluoropyrimidin-2-yl)-7-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl]methoxy]ethyl]-methylsulfanium?

tert-butyl-[2-[[6-[2-chloro-3-(trifluoromethyl)benzoyl]-3-(5-fluoropyrimidin-2-yl)-7-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl]methoxy]ethyl]-methylsulfanium has a molecular weight of 601.09 g/mol, XLogP of 5.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[2-[[6-[2-chloro-3-(trifluoromethyl)benzoyl]-3-(5-fluoropyrimidin-2-yl)-7-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl]methoxy]ethyl]-methylsulfanium is sourced from PubChem (CID 146978878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).