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

C23H31F2N5O3S — CID 137350726

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

[3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]methanesulfinic acid (PubChem CID 137350726) has the molecular formula C23H31F2N5O3S and a molecular weight of 495.60 g/mol. Its IUPAC name is [3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]methanesulfinic acid.

Molecular Properties

• Compound Name: [3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]methanesulfinic acid
• PubChem CID: 137350726
• Molecular Formula: C23H31F2N5O3S
• Molecular Weight: 495.60 g/mol
• Exact Mass: 495.21
• IUPAC Name: [3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]methanesulfinic acid
• SMILES: CC(C)Nc1nc2c(nc1N1CCC(Oc3ccc(F)cc3F)CC1)C(C)N(CS(=O)O)CC2
• InChI: InChI=1S/C23H31F2N5O3S/c1-14(2)26-22-23(28-21-15(3)30(13-34(31)32)11-8-19(21)27-22)29-9-6-17(7-10-29)33-20-5-4-16(24)12-18(20)25/h4-5,12,14-15,17H,6-11,13H2,1-3H3,(H,26,27)(H,31,32)
• InChIKey: QMHSJDAALTYPRQ-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 90.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.60
LogP ≤ 5	3.72
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 [3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]methanesulfinic acid?

The IUPAC name of [3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]methanesulfinic acid (CID 137350726) is [3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]methanesulfinic acid.

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

The canonical SMILES for [3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]methanesulfinic acid is CC(C)Nc1nc2c(nc1N1CCC(Oc3ccc(F)cc3F)CC1)C(C)N(CS(=O)O)CC2.

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

The InChIKey is QMHSJDAALTYPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F2N5O3S/c1-14(2)26-22-23(28-21-15(3)30(13-34(31)32)11-8-19(21)27-22)29-9-6-17(7-10-29)33-20-5-4-16(24)12-18(20)25/h4-5,12,14-15,17H,6-11,13H2,1-3H3,(H,26,27)(H,31,32).

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

[3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]methanesulfinic acid has a molecular weight of 495.60 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]methanesulfinic acid is sourced from PubChem (CID 137350726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).