3-fluoro-5-[(3S)-2-[4-[(5-methoxypyrrolo[3,2-b]pyridin-1-yl)methyl]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]benzonitrile

C26H27FN4O3 — CID 172582101

About 3-fluoro-5-[(3S)-2-[4-[(5-methoxypyrrolo[3,2-b]pyridin-1-yl)methyl]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]benzonitrile

3-fluoro-5-[(3S)-2-[4-[(5-methoxypyrrolo[3,2-b]pyridin-1-yl)methyl]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]benzonitrile (PubChem CID 172582101) has the molecular formula C26H27FN4O3 and a molecular weight of 462.53 g/mol. Its IUPAC name is 3-fluoro-5-[(3S)-2-[4-[(5-methoxypyrrolo[3,2-b]pyridin-1-yl)methyl]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-fluoro-5-[(3S)-2-[4-[(5-methoxypyrrolo[3,2-b]pyridin-1-yl)methyl]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]benzonitrile
• PubChem CID: 172582101
• Molecular Formula: C26H27FN4O3
• Molecular Weight: 462.53 g/mol
• Exact Mass: 462.21
• IUPAC Name: 3-fluoro-5-[(3S)-2-[4-[(5-methoxypyrrolo[3,2-b]pyridin-1-yl)methyl]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]benzonitrile
• SMILES: COc1ccc2c(ccn2CC2CCC(C(=O)N3OCC[C@H]3c3cc(F)cc(C#N)c3)CC2)n1
• InChI: InChI=1S/C26H27FN4O3/c1-33-25-7-6-24-22(29-25)8-10-30(24)16-17-2-4-19(5-3-17)26(32)31-23(9-11-34-31)20-12-18(15-28)13-21(27)14-20/h6-8,10,12-14,17,19,23H,2-5,9,11,16H2,1H3/t17?,19?,23-/m0/s1
• InChIKey: BILXUEMQXWVQIC-WFHLNLCJSA-N
• XLogP: 4.77
• TPSA: 80.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.53
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[(3S)-2-[4-[(5-methoxypyrrolo[3,2-b]pyridin-1-yl)methyl]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]benzonitrile?

The IUPAC name of 3-fluoro-5-[(3S)-2-[4-[(5-methoxypyrrolo[3,2-b]pyridin-1-yl)methyl]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]benzonitrile (CID 172582101) is 3-fluoro-5-[(3S)-2-[4-[(5-methoxypyrrolo[3,2-b]pyridin-1-yl)methyl]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]benzonitrile.

What is the SMILES notation for 3-fluoro-5-[(3S)-2-[4-[(5-methoxypyrrolo[3,2-b]pyridin-1-yl)methyl]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]benzonitrile?

The canonical SMILES for 3-fluoro-5-[(3S)-2-[4-[(5-methoxypyrrolo[3,2-b]pyridin-1-yl)methyl]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]benzonitrile is COc1ccc2c(ccn2CC2CCC(C(=O)N3OCC[C@H]3c3cc(F)cc(C#N)c3)CC2)n1.

What is the InChIKey of 3-fluoro-5-[(3S)-2-[4-[(5-methoxypyrrolo[3,2-b]pyridin-1-yl)methyl]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]benzonitrile?

The InChIKey is BILXUEMQXWVQIC-WFHLNLCJSA-N. The full InChI is InChI=1S/C26H27FN4O3/c1-33-25-7-6-24-22(29-25)8-10-30(24)16-17-2-4-19(5-3-17)26(32)31-23(9-11-34-31)20-12-18(15-28)13-21(27)14-20/h6-8,10,12-14,17,19,23H,2-5,9,11,16H2,1H3/t17?,19?,23-/m0/s1.

What are the key properties of 3-fluoro-5-[(3S)-2-[4-[(5-methoxypyrrolo[3,2-b]pyridin-1-yl)methyl]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]benzonitrile?

3-fluoro-5-[(3S)-2-[4-[(5-methoxypyrrolo[3,2-b]pyridin-1-yl)methyl]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]benzonitrile has a molecular weight of 462.53 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-5-[(3S)-2-[4-[(5-methoxypyrrolo[3,2-b]pyridin-1-yl)methyl]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]benzonitrile is sourced from PubChem (CID 172582101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).