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

C22H27F2N5O3 — CID 135340759

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

2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-6-carboxylic acid (PubChem CID 135340759) has the molecular formula C22H27F2N5O3 and a molecular weight of 447.49 g/mol. Its IUPAC name is 2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-6-carboxylic acid
• PubChem CID: 135340759
• Molecular Formula: C22H27F2N5O3
• Molecular Weight: 447.49 g/mol
• Exact Mass: 447.21
• IUPAC Name: 2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-6-carboxylic acid
• SMILES: CC(C)Nc1nc2c(nc1N1CCC(Oc3ccc(F)cc3F)CC1)CCN(C(=O)O)C2
• InChI: InChI=1S/C22H27F2N5O3/c1-13(2)25-20-21(27-17-7-10-29(22(30)31)12-18(17)26-20)28-8-5-15(6-9-28)32-19-4-3-14(23)11-16(19)24/h3-4,11,13,15H,5-10,12H2,1-2H3,(H,25,26)(H,30,31)
• InChIKey: FLDWXXDSQVPHGJ-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 90.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.49
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-6-carboxylic acid?

The IUPAC name of 2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-6-carboxylic acid (CID 135340759) is 2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-6-carboxylic acid.

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

The canonical SMILES for 2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-6-carboxylic acid is CC(C)Nc1nc2c(nc1N1CCC(Oc3ccc(F)cc3F)CC1)CCN(C(=O)O)C2.

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

The InChIKey is FLDWXXDSQVPHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N5O3/c1-13(2)25-20-21(27-17-7-10-29(22(30)31)12-18(17)26-20)28-8-5-15(6-9-28)32-19-4-3-14(23)11-16(19)24/h3-4,11,13,15H,5-10,12H2,1-2H3,(H,25,26)(H,30,31).

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

2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-6-carboxylic acid has a molecular weight of 447.49 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-6-carboxylic acid is sourced from PubChem (CID 135340759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).