3-tert-butyl-1-[2-[1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-propan-2-ylurea

C23H31FN4O2 — CID 3939225

About 3-tert-butyl-1-[2-[1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-propan-2-ylurea

3-tert-butyl-1-[2-[1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-propan-2-ylurea (PubChem CID 3939225) has the molecular formula C23H31FN4O2 and a molecular weight of 414.53 g/mol. Its IUPAC name is 3-tert-butyl-1-[2-[1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-propan-2-ylurea.

Molecular Properties

• Compound Name: 3-tert-butyl-1-[2-[1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-propan-2-ylurea
• PubChem CID: 3939225
• Molecular Formula: C23H31FN4O2
• Molecular Weight: 414.53 g/mol
• Exact Mass: 414.24
• IUPAC Name: 3-tert-butyl-1-[2-[1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-propan-2-ylurea
• SMILES: CC(C)N(CC(=O)N1CCn2cccc2C1c1ccccc1F)C(=O)NC(C)(C)C
• InChI: InChI=1S/C23H31FN4O2/c1-16(2)28(22(30)25-23(3,4)5)15-20(29)27-14-13-26-12-8-11-19(26)21(27)17-9-6-7-10-18(17)24/h6-12,16,21H,13-15H2,1-5H3,(H,25,30)
• InChIKey: MGBRVPFTSPNCPV-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 57.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.53
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[2-[1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-propan-2-ylurea?

The IUPAC name of 3-tert-butyl-1-[2-[1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-propan-2-ylurea (CID 3939225) is 3-tert-butyl-1-[2-[1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-propan-2-ylurea.

What is the SMILES notation for 3-tert-butyl-1-[2-[1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-propan-2-ylurea?

The canonical SMILES for 3-tert-butyl-1-[2-[1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-propan-2-ylurea is CC(C)N(CC(=O)N1CCn2cccc2C1c1ccccc1F)C(=O)NC(C)(C)C.

What is the InChIKey of 3-tert-butyl-1-[2-[1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-propan-2-ylurea?

The InChIKey is MGBRVPFTSPNCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4O2/c1-16(2)28(22(30)25-23(3,4)5)15-20(29)27-14-13-26-12-8-11-19(26)21(27)17-9-6-7-10-18(17)24/h6-12,16,21H,13-15H2,1-5H3,(H,25,30).

What are the key properties of 3-tert-butyl-1-[2-[1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-propan-2-ylurea?

3-tert-butyl-1-[2-[1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-propan-2-ylurea has a molecular weight of 414.53 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-1-[2-[1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-propan-2-ylurea is sourced from PubChem (CID 3939225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).