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

C22H28F2N5O3S- — CID 137350926

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

[3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]methanesulfinate (PubChem CID 137350926) has the molecular formula C22H28F2N5O3S- and a molecular weight of 480.56 g/mol. Its IUPAC name is [3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]methanesulfinate.

Molecular Properties

• Compound Name: [3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]methanesulfinate
• PubChem CID: 137350926
• Molecular Formula: C22H28F2N5O3S-
• Molecular Weight: 480.56 g/mol
• Exact Mass: 480.19
• IUPAC Name: [3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]methanesulfinate
• SMILES: CC(C)Nc1nc2c(nc1N1CCC(Oc3ccc(F)cc3F)CC1)CN(CS(=O)[O-])CC2
• InChI: InChI=1S/C22H29F2N5O3S/c1-14(2)25-21-22(27-19-12-28(13-33(30)31)8-7-18(19)26-21)29-9-5-16(6-10-29)32-20-4-3-15(23)11-17(20)24/h3-4,11,14,16H,5-10,12-13H2,1-2H3,(H,25,26)(H,30,31)/p-1
• InChIKey: ZXQWJLLRWSDXFI-UHFFFAOYSA-M
• XLogP: 2.82
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.56
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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]-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]methanesulfinate?

The IUPAC name of [3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]methanesulfinate (CID 137350926) is [3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]methanesulfinate.

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

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

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

The InChIKey is ZXQWJLLRWSDXFI-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H29F2N5O3S/c1-14(2)25-21-22(27-19-12-28(13-33(30)31)8-7-18(19)26-21)29-9-5-16(6-10-29)32-20-4-3-15(23)11-17(20)24/h3-4,11,14,16H,5-10,12-13H2,1-2H3,(H,25,26)(H,30,31)/p-1.

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

[3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]methanesulfinate has a molecular weight of 480.56 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]methanesulfinate is sourced from PubChem (CID 137350926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).