2-[(2,3-dimethyl-4-pyridinyl)sulfanyl]-6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]pyrido[2,3-b]pyrazine

C28H28FN5S — CID 171410155

About 2-[(2,3-dimethyl-4-pyridinyl)sulfanyl]-6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]pyrido[2,3-b]pyrazine

2-[(2,3-dimethyl-4-pyridinyl)sulfanyl]-6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]pyrido[2,3-b]pyrazine (PubChem CID 171410155) has the molecular formula C28H28FN5S and a molecular weight of 485.63 g/mol. Its IUPAC name is 2-[(2,3-dimethyl-4-pyridinyl)sulfanyl]-6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]pyrido[2,3-b]pyrazine.

Molecular Properties

• Compound Name: 2-[(2,3-dimethyl-4-pyridinyl)sulfanyl]-6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]pyrido[2,3-b]pyrazine
• PubChem CID: 171410155
• Molecular Formula: C28H28FN5S
• Molecular Weight: 485.63 g/mol
• Exact Mass: 485.20
• IUPAC Name: 2-[(2,3-dimethyl-4-pyridinyl)sulfanyl]-6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]pyrido[2,3-b]pyrazine
• SMILES: CC[C@]1(c2ccccc2F)[C@@H]2CCN(c3ccc4nc(Sc5ccnc(C)c5C)cnc4n3)C[C@@H]21
• InChI: InChI=1S/C28H28FN5S/c1-4-28(20-7-5-6-8-22(20)29)19-12-14-34(16-21(19)28)25-10-9-23-27(33-25)31-15-26(32-23)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: LYVAVQABLSYCEO-MRFDPFKHSA-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 2-[(2,3-dimethyl-4-pyridinyl)sulfanyl]-6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]pyrido[2,3-b]pyrazine?

The IUPAC name of 2-[(2,3-dimethyl-4-pyridinyl)sulfanyl]-6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]pyrido[2,3-b]pyrazine (CID 171410155) is 2-[(2,3-dimethyl-4-pyridinyl)sulfanyl]-6-[(1S,6R,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 2-[(2,3-dimethyl-4-pyridinyl)sulfanyl]-6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]pyrido[2,3-b]pyrazine?

The canonical SMILES for 2-[(2,3-dimethyl-4-pyridinyl)sulfanyl]-6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]pyrido[2,3-b]pyrazine is CC[C@]1(c2ccccc2F)[C@@H]2CCN(c3ccc4nc(Sc5ccnc(C)c5C)cnc4n3)C[C@@H]21.

What is the InChIKey of 2-[(2,3-dimethyl-4-pyridinyl)sulfanyl]-6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]pyrido[2,3-b]pyrazine?

The InChIKey is LYVAVQABLSYCEO-MRFDPFKHSA-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)25-10-9-23-27(33-25)31-15-26(32-23)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 2-[(2,3-dimethyl-4-pyridinyl)sulfanyl]-6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]pyrido[2,3-b]pyrazine?

2-[(2,3-dimethyl-4-pyridinyl)sulfanyl]-6-[(1S,6R,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 2-[(2,3-dimethyl-4-pyridinyl)sulfanyl]-6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]pyrido[2,3-b]pyrazine is sourced from PubChem (CID 171410155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).