[2-(2,2-difluoroethylamino)-3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7-methyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]methanesulfinic acid

C22H27F4N5O3S — CID 137350594

About [2-(2,2-difluoroethylamino)-3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7-methyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]methanesulfinic acid

[2-(2,2-difluoroethylamino)-3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7-methyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]methanesulfinic acid (PubChem CID 137350594) has the molecular formula C22H27F4N5O3S and a molecular weight of 517.55 g/mol. Its IUPAC name is [2-(2,2-difluoroethylamino)-3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7-methyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]methanesulfinic acid.

Molecular Properties

• Compound Name: [2-(2,2-difluoroethylamino)-3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7-methyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]methanesulfinic acid
• PubChem CID: 137350594
• Molecular Formula: C22H27F4N5O3S
• Molecular Weight: 517.55 g/mol
• Exact Mass: 517.18
• IUPAC Name: [2-(2,2-difluoroethylamino)-3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7-methyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]methanesulfinic acid
• SMILES: CC1Cc2nc(NCC(F)F)c(N3CCC(Oc4ccc(F)cc4F)CC3)nc2CN1CS(=O)O
• InChI: InChI=1S/C22H27F4N5O3S/c1-13-8-17-18(11-31(13)12-35(32)33)29-22(21(28-17)27-10-20(25)26)30-6-4-15(5-7-30)34-19-3-2-14(23)9-16(19)24/h2-3,9,13,15,20H,4-8,10-12H2,1H3,(H,27,28)(H,32,33)
• InChIKey: TUUUUDJBPANBSO-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 90.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.55
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(2,2-difluoroethylamino)-3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7-methyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]methanesulfinic acid?

The IUPAC name of [2-(2,2-difluoroethylamino)-3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7-methyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]methanesulfinic acid (CID 137350594) is [2-(2,2-difluoroethylamino)-3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7-methyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]methanesulfinic acid.

What is the SMILES notation for [2-(2,2-difluoroethylamino)-3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7-methyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]methanesulfinic acid?

The canonical SMILES for [2-(2,2-difluoroethylamino)-3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7-methyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]methanesulfinic acid is CC1Cc2nc(NCC(F)F)c(N3CCC(Oc4ccc(F)cc4F)CC3)nc2CN1CS(=O)O.

What is the InChIKey of [2-(2,2-difluoroethylamino)-3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7-methyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]methanesulfinic acid?

The InChIKey is TUUUUDJBPANBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F4N5O3S/c1-13-8-17-18(11-31(13)12-35(32)33)29-22(21(28-17)27-10-20(25)26)30-6-4-15(5-7-30)34-19-3-2-14(23)9-16(19)24/h2-3,9,13,15,20H,4-8,10-12H2,1H3,(H,27,28)(H,32,33).

What are the key properties of [2-(2,2-difluoroethylamino)-3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7-methyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]methanesulfinic acid?

[2-(2,2-difluoroethylamino)-3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7-methyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]methanesulfinic acid has a molecular weight of 517.55 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,2-difluoroethylamino)-3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7-methyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]methanesulfinic acid is sourced from PubChem (CID 137350594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).