(1S)-2-azabicyclo[2.2.0]hexane;[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4-fluoropiperidin-1-yl]-4-pyridinyl]carbamic acid

C24H33FN8O4 — CID 178147471

About (1S)-2-azabicyclo[2.2.0]hexane;[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4-fluoropiperidin-1-yl]-4-pyridinyl]carbamic acid

(1S)-2-azabicyclo[2.2.0]hexane;[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4-fluoropiperidin-1-yl]-4-pyridinyl]carbamic acid (PubChem CID 178147471) has the molecular formula C24H33FN8O4 and a molecular weight of 516.58 g/mol. Its IUPAC name is (1S)-2-azabicyclo[2.2.0]hexane;[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4-fluoropiperidin-1-yl]-4-pyridinyl]carbamic acid.

Molecular Properties

• Compound Name: (1S)-2-azabicyclo[2.2.0]hexane;[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4-fluoropiperidin-1-yl]-4-pyridinyl]carbamic acid
• PubChem CID: 178147471
• Molecular Formula: C24H33FN8O4
• Molecular Weight: 516.58 g/mol
• Exact Mass: 516.26
• IUPAC Name: (1S)-2-azabicyclo[2.2.0]hexane;[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4-fluoropiperidin-1-yl]-4-pyridinyl]carbamic acid
• SMILES: C1C[C@@H]2NCC12.CCOc1cnc(NC(=O)N(C)C2CN(c3cc(NC(=O)O)ccn3)CCC2F)cn1
• InChI: InChI=1S/C19H24FN7O4.C5H9N/c1-3-31-17-10-22-15(9-23-17)25-18(28)26(2)14-11-27(7-5-13(14)20)16-8-12(4-6-21-16)24-19(29)30;1-2-5-4(1)3-6-5/h4,6,8-10,13-14H,3,5,7,11H2,1-2H3,(H,21,24)(H,29,30)(H,22,25,28);4-6H,1-3H2/t;4?,5-/m.0/s1
• InChIKey: GVGWPEDWZRIPOQ-IMPWDBNVSA-N
• XLogP: 2.81
• TPSA: 144.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.58
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1S)-2-azabicyclo[2.2.0]hexane;[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4-fluoropiperidin-1-yl]-4-pyridinyl]carbamic acid?

The IUPAC name of (1S)-2-azabicyclo[2.2.0]hexane;[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4-fluoropiperidin-1-yl]-4-pyridinyl]carbamic acid (CID 178147471) is (1S)-2-azabicyclo[2.2.0]hexane;[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4-fluoropiperidin-1-yl]-4-pyridinyl]carbamic acid.

What is the SMILES notation for (1S)-2-azabicyclo[2.2.0]hexane;[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4-fluoropiperidin-1-yl]-4-pyridinyl]carbamic acid?

The canonical SMILES for (1S)-2-azabicyclo[2.2.0]hexane;[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4-fluoropiperidin-1-yl]-4-pyridinyl]carbamic acid is C1C[C@@H]2NCC12.CCOc1cnc(NC(=O)N(C)C2CN(c3cc(NC(=O)O)ccn3)CCC2F)cn1.

What is the InChIKey of (1S)-2-azabicyclo[2.2.0]hexane;[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4-fluoropiperidin-1-yl]-4-pyridinyl]carbamic acid?

The InChIKey is GVGWPEDWZRIPOQ-IMPWDBNVSA-N. The full InChI is InChI=1S/C19H24FN7O4.C5H9N/c1-3-31-17-10-22-15(9-23-17)25-18(28)26(2)14-11-27(7-5-13(14)20)16-8-12(4-6-21-16)24-19(29)30;1-2-5-4(1)3-6-5/h4,6,8-10,13-14H,3,5,7,11H2,1-2H3,(H,21,24)(H,29,30)(H,22,25,28);4-6H,1-3H2/t;4?,5-/m.0/s1.

What are the key properties of (1S)-2-azabicyclo[2.2.0]hexane;[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4-fluoropiperidin-1-yl]-4-pyridinyl]carbamic acid?

(1S)-2-azabicyclo[2.2.0]hexane;[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4-fluoropiperidin-1-yl]-4-pyridinyl]carbamic acid has a molecular weight of 516.58 g/mol, XLogP of 2.81, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-2-azabicyclo[2.2.0]hexane;[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4-fluoropiperidin-1-yl]-4-pyridinyl]carbamic acid is sourced from PubChem (CID 178147471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).