1-[[4-(2,5-difluorophenyl)-1-ethylimidazol-2-yl]-(oxan-4-yl)methyl]-3-(2,3-dihydroxypropyl)-1-[(4-fluoropyrrolidin-3-yl)methyl]urea;ethane

C28H42F3N5O4 — CID 144716569

About 1-[[4-(2,5-difluorophenyl)-1-ethylimidazol-2-yl]-(oxan-4-yl)methyl]-3-(2,3-dihydroxypropyl)-1-[(4-fluoropyrrolidin-3-yl)methyl]urea;ethane

1-[[4-(2,5-difluorophenyl)-1-ethylimidazol-2-yl]-(oxan-4-yl)methyl]-3-(2,3-dihydroxypropyl)-1-[(4-fluoropyrrolidin-3-yl)methyl]urea;ethane (PubChem CID 144716569) has the molecular formula C28H42F3N5O4 and a molecular weight of 569.67 g/mol. Its IUPAC name is 1-[[4-(2,5-difluorophenyl)-1-ethylimidazol-2-yl]-(oxan-4-yl)methyl]-3-(2,3-dihydroxypropyl)-1-[(4-fluoropyrrolidin-3-yl)methyl]urea;ethane.

Molecular Properties

• Compound Name: 1-[[4-(2,5-difluorophenyl)-1-ethylimidazol-2-yl]-(oxan-4-yl)methyl]-3-(2,3-dihydroxypropyl)-1-[(4-fluoropyrrolidin-3-yl)methyl]urea;ethane
• PubChem CID: 144716569
• Molecular Formula: C28H42F3N5O4
• Molecular Weight: 569.67 g/mol
• Exact Mass: 569.32
• IUPAC Name: 1-[[4-(2,5-difluorophenyl)-1-ethylimidazol-2-yl]-(oxan-4-yl)methyl]-3-(2,3-dihydroxypropyl)-1-[(4-fluoropyrrolidin-3-yl)methyl]urea;ethane
• SMILES: CC.CCn1cc(-c2cc(F)ccc2F)nc1C(C1CCOCC1)N(CC1CNCC1F)C(=O)NCC(O)CO
• InChI: InChI=1S/C26H36F3N5O4.C2H6/c1-2-33-14-23(20-9-18(27)3-4-21(20)28)32-25(33)24(16-5-7-38-8-6-16)34(13-17-10-30-12-22(17)29)26(37)31-11-19(36)15-35;1-2/h3-4,9,14,16-17,19,22,24,30,35-36H,2,5-8,10-13,15H2,1H3,(H,31,37);1-2H3
• InChIKey: IOHRAEUPNCNRTJ-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 111.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.67
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2,5-difluorophenyl)-1-ethylimidazol-2-yl]-(oxan-4-yl)methyl]-3-(2,3-dihydroxypropyl)-1-[(4-fluoropyrrolidin-3-yl)methyl]urea;ethane?

The IUPAC name of 1-[[4-(2,5-difluorophenyl)-1-ethylimidazol-2-yl]-(oxan-4-yl)methyl]-3-(2,3-dihydroxypropyl)-1-[(4-fluoropyrrolidin-3-yl)methyl]urea;ethane (CID 144716569) is 1-[[4-(2,5-difluorophenyl)-1-ethylimidazol-2-yl]-(oxan-4-yl)methyl]-3-(2,3-dihydroxypropyl)-1-[(4-fluoropyrrolidin-3-yl)methyl]urea;ethane.

What is the SMILES notation for 1-[[4-(2,5-difluorophenyl)-1-ethylimidazol-2-yl]-(oxan-4-yl)methyl]-3-(2,3-dihydroxypropyl)-1-[(4-fluoropyrrolidin-3-yl)methyl]urea;ethane?

The canonical SMILES for 1-[[4-(2,5-difluorophenyl)-1-ethylimidazol-2-yl]-(oxan-4-yl)methyl]-3-(2,3-dihydroxypropyl)-1-[(4-fluoropyrrolidin-3-yl)methyl]urea;ethane is CC.CCn1cc(-c2cc(F)ccc2F)nc1C(C1CCOCC1)N(CC1CNCC1F)C(=O)NCC(O)CO.

What is the InChIKey of 1-[[4-(2,5-difluorophenyl)-1-ethylimidazol-2-yl]-(oxan-4-yl)methyl]-3-(2,3-dihydroxypropyl)-1-[(4-fluoropyrrolidin-3-yl)methyl]urea;ethane?

The InChIKey is IOHRAEUPNCNRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F3N5O4.C2H6/c1-2-33-14-23(20-9-18(27)3-4-21(20)28)32-25(33)24(16-5-7-38-8-6-16)34(13-17-10-30-12-22(17)29)26(37)31-11-19(36)15-35;1-2/h3-4,9,14,16-17,19,22,24,30,35-36H,2,5-8,10-13,15H2,1H3,(H,31,37);1-2H3.

What are the key properties of 1-[[4-(2,5-difluorophenyl)-1-ethylimidazol-2-yl]-(oxan-4-yl)methyl]-3-(2,3-dihydroxypropyl)-1-[(4-fluoropyrrolidin-3-yl)methyl]urea;ethane?

1-[[4-(2,5-difluorophenyl)-1-ethylimidazol-2-yl]-(oxan-4-yl)methyl]-3-(2,3-dihydroxypropyl)-1-[(4-fluoropyrrolidin-3-yl)methyl]urea;ethane has a molecular weight of 569.67 g/mol, XLogP of 3.26, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-(2,5-difluorophenyl)-1-ethylimidazol-2-yl]-(oxan-4-yl)methyl]-3-(2,3-dihydroxypropyl)-1-[(4-fluoropyrrolidin-3-yl)methyl]urea;ethane is sourced from PubChem (CID 144716569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).