[(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]-[4-[(6-fluoropyrrolo[3,2-b]pyridin-1-yl)methyl]cyclohexyl]methanone

C24H24F3N3O2 — CID 172581845

About [(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]-[4-[(6-fluoropyrrolo[3,2-b]pyridin-1-yl)methyl]cyclohexyl]methanone

[(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]-[4-[(6-fluoropyrrolo[3,2-b]pyridin-1-yl)methyl]cyclohexyl]methanone (PubChem CID 172581845) has the molecular formula C24H24F3N3O2 and a molecular weight of 443.47 g/mol. Its IUPAC name is [(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]-[4-[(6-fluoropyrrolo[3,2-b]pyridin-1-yl)methyl]cyclohexyl]methanone.

Molecular Properties

• Compound Name: [(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]-[4-[(6-fluoropyrrolo[3,2-b]pyridin-1-yl)methyl]cyclohexyl]methanone
• PubChem CID: 172581845
• Molecular Formula: C24H24F3N3O2
• Molecular Weight: 443.47 g/mol
• Exact Mass: 443.18
• IUPAC Name: [(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]-[4-[(6-fluoropyrrolo[3,2-b]pyridin-1-yl)methyl]cyclohexyl]methanone
• SMILES: O=C(C1CCC(Cn2ccc3ncc(F)cc32)CC1)N1OCC[C@H]1c1cc(F)cc(F)c1
• InChI: InChI=1S/C24H24F3N3O2/c25-18-9-17(10-19(26)11-18)22-6-8-32-30(22)24(31)16-3-1-15(2-4-16)14-29-7-5-21-23(29)12-20(27)13-28-21/h5,7,9-13,15-16,22H,1-4,6,8,14H2/t15?,16?,22-/m0/s1
• InChIKey: QGTYMXICGAEOGP-LGHDPPOTSA-N
• XLogP: 5.17
• TPSA: 47.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.47
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]-[4-[(6-fluoropyrrolo[3,2-b]pyridin-1-yl)methyl]cyclohexyl]methanone?

The IUPAC name of [(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]-[4-[(6-fluoropyrrolo[3,2-b]pyridin-1-yl)methyl]cyclohexyl]methanone (CID 172581845) is [(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]-[4-[(6-fluoropyrrolo[3,2-b]pyridin-1-yl)methyl]cyclohexyl]methanone.

What is the SMILES notation for [(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]-[4-[(6-fluoropyrrolo[3,2-b]pyridin-1-yl)methyl]cyclohexyl]methanone?

The canonical SMILES for [(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]-[4-[(6-fluoropyrrolo[3,2-b]pyridin-1-yl)methyl]cyclohexyl]methanone is O=C(C1CCC(Cn2ccc3ncc(F)cc32)CC1)N1OCC[C@H]1c1cc(F)cc(F)c1.

What is the InChIKey of [(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]-[4-[(6-fluoropyrrolo[3,2-b]pyridin-1-yl)methyl]cyclohexyl]methanone?

The InChIKey is QGTYMXICGAEOGP-LGHDPPOTSA-N. The full InChI is InChI=1S/C24H24F3N3O2/c25-18-9-17(10-19(26)11-18)22-6-8-32-30(22)24(31)16-3-1-15(2-4-16)14-29-7-5-21-23(29)12-20(27)13-28-21/h5,7,9-13,15-16,22H,1-4,6,8,14H2/t15?,16?,22-/m0/s1.

What are the key properties of [(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]-[4-[(6-fluoropyrrolo[3,2-b]pyridin-1-yl)methyl]cyclohexyl]methanone?

[(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]-[4-[(6-fluoropyrrolo[3,2-b]pyridin-1-yl)methyl]cyclohexyl]methanone has a molecular weight of 443.47 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]-[4-[(6-fluoropyrrolo[3,2-b]pyridin-1-yl)methyl]cyclohexyl]methanone is sourced from PubChem (CID 172581845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).