6-[(2,3-dimethyl-4-pyridinyl)sulfanyl]-2-[(7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]pyrido[2,3-b]pyrazine

C28H28FN5S — CID 171410143

About 6-[(2,3-dimethyl-4-pyridinyl)sulfanyl]-2-[(7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]pyrido[2,3-b]pyrazine

6-[(2,3-dimethyl-4-pyridinyl)sulfanyl]-2-[(7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]pyrido[2,3-b]pyrazine (PubChem CID 171410143) has the molecular formula C28H28FN5S and a molecular weight of 485.63 g/mol. Its IUPAC name is 6-[(2,3-dimethyl-4-pyridinyl)sulfanyl]-2-[(7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]pyrido[2,3-b]pyrazine.

Molecular Properties

• Compound Name: 6-[(2,3-dimethyl-4-pyridinyl)sulfanyl]-2-[(7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]pyrido[2,3-b]pyrazine
• PubChem CID: 171410143
• Molecular Formula: C28H28FN5S
• Molecular Weight: 485.63 g/mol
• Exact Mass: 485.20
• IUPAC Name: 6-[(2,3-dimethyl-4-pyridinyl)sulfanyl]-2-[(7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]pyrido[2,3-b]pyrazine
• SMILES: CC[C@]1(c2ccccc2F)C2CCN(c3cnc4nc(Sc5ccnc(C)c5C)ccc4n3)CC21
• InChI: InChI=1S/C28H28FN5S/c1-4-28(20-7-5-6-8-22(20)29)19-12-14-34(16-21(19)28)25-15-31-27-23(32-25)9-10-26(33-27)35-24-11-13-30-18(3)17(24)2/h5-11,13,15,19,21H,4,12,14,16H2,1-3H3/t19?,21?,28-/m1/s1
• InChIKey: WDPMJXQAJSSANA-IWWPJXLMSA-N
• XLogP: 6.13
• TPSA: 54.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.63
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[(2,3-dimethyl-4-pyridinyl)sulfanyl]-2-[(7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]pyrido[2,3-b]pyrazine?

The IUPAC name of 6-[(2,3-dimethyl-4-pyridinyl)sulfanyl]-2-[(7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]pyrido[2,3-b]pyrazine (CID 171410143) is 6-[(2,3-dimethyl-4-pyridinyl)sulfanyl]-2-[(7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]pyrido[2,3-b]pyrazine.

What is the SMILES notation for 6-[(2,3-dimethyl-4-pyridinyl)sulfanyl]-2-[(7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]pyrido[2,3-b]pyrazine?

The canonical SMILES for 6-[(2,3-dimethyl-4-pyridinyl)sulfanyl]-2-[(7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]pyrido[2,3-b]pyrazine is CC[C@]1(c2ccccc2F)C2CCN(c3cnc4nc(Sc5ccnc(C)c5C)ccc4n3)CC21.

What is the InChIKey of 6-[(2,3-dimethyl-4-pyridinyl)sulfanyl]-2-[(7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]pyrido[2,3-b]pyrazine?

The InChIKey is WDPMJXQAJSSANA-IWWPJXLMSA-N. The full InChI is InChI=1S/C28H28FN5S/c1-4-28(20-7-5-6-8-22(20)29)19-12-14-34(16-21(19)28)25-15-31-27-23(32-25)9-10-26(33-27)35-24-11-13-30-18(3)17(24)2/h5-11,13,15,19,21H,4,12,14,16H2,1-3H3/t19?,21?,28-/m1/s1.

What are the key properties of 6-[(2,3-dimethyl-4-pyridinyl)sulfanyl]-2-[(7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]pyrido[2,3-b]pyrazine?

6-[(2,3-dimethyl-4-pyridinyl)sulfanyl]-2-[(7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]pyrido[2,3-b]pyrazine has a molecular weight of 485.63 g/mol, XLogP of 6.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2,3-dimethyl-4-pyridinyl)sulfanyl]-2-[(7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]pyrido[2,3-b]pyrazine is sourced from PubChem (CID 171410143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).