[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(1-ethylpyrazol-4-yl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-imino-methyl-oxo-λ6-sulfane

C24H29F2N7O2S — CID 170794144

About [2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(1-ethylpyrazol-4-yl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-imino-methyl-oxo-λ6-sulfane

[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(1-ethylpyrazol-4-yl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-imino-methyl-oxo-λ6-sulfane (PubChem CID 170794144) has the molecular formula C24H29F2N7O2S and a molecular weight of 517.61 g/mol. Its IUPAC name is [2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(1-ethylpyrazol-4-yl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-imino-methyl-oxo-λ6-sulfane.

Molecular Properties

• Compound Name: [2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(1-ethylpyrazol-4-yl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-imino-methyl-oxo-λ6-sulfane
• PubChem CID: 170794144
• Molecular Formula: C24H29F2N7O2S
• Molecular Weight: 517.61 g/mol
• Exact Mass: 517.21
• IUPAC Name: [2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(1-ethylpyrazol-4-yl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-imino-methyl-oxo-λ6-sulfane
• SMILES: [H]N=S(C)(=O)N1CCc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(-c3cnn(CC)c3)nc2C1
• InChI: InChI=1S/C24H29F2N7O2S/c1-3-32-14-16(13-28-32)23-24(30-20-8-11-33(36(2,27)34)15-21(20)29-23)31-9-6-18(7-10-31)35-22-5-4-17(25)12-19(22)26/h4-5,12-14,18,27H,3,6-11,15H2,1-2H3
• InChIKey: RPEKRBPZPBKPBS-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 100.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.61
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(1-ethylpyrazol-4-yl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-imino-methyl-oxo-λ6-sulfane?

The IUPAC name of [2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(1-ethylpyrazol-4-yl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-imino-methyl-oxo-λ6-sulfane (CID 170794144) is [2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(1-ethylpyrazol-4-yl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-imino-methyl-oxo-λ6-sulfane.

What is the SMILES notation for [2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(1-ethylpyrazol-4-yl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-imino-methyl-oxo-λ6-sulfane?

The canonical SMILES for [2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(1-ethylpyrazol-4-yl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-imino-methyl-oxo-λ6-sulfane is [H]N=S(C)(=O)N1CCc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(-c3cnn(CC)c3)nc2C1.

What is the InChIKey of [2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(1-ethylpyrazol-4-yl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-imino-methyl-oxo-λ6-sulfane?

The InChIKey is RPEKRBPZPBKPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N7O2S/c1-3-32-14-16(13-28-32)23-24(30-20-8-11-33(36(2,27)34)15-21(20)29-23)31-9-6-18(7-10-31)35-22-5-4-17(25)12-19(22)26/h4-5,12-14,18,27H,3,6-11,15H2,1-2H3.

What are the key properties of [2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(1-ethylpyrazol-4-yl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-imino-methyl-oxo-λ6-sulfane?

[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(1-ethylpyrazol-4-yl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-imino-methyl-oxo-λ6-sulfane has a molecular weight of 517.61 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(1-ethylpyrazol-4-yl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-imino-methyl-oxo-λ6-sulfane is sourced from PubChem (CID 170794144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).