5-[(3S)-2-[4-[(6-fluoropyrrolo[3,2-b]pyridin-1-yl)methyl]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile

C24H24FN5O2 — CID 172581548

About 5-[(3S)-2-[4-[(6-fluoropyrrolo[3,2-b]pyridin-1-yl)methyl]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile

5-[(3S)-2-[4-[(6-fluoropyrrolo[3,2-b]pyridin-1-yl)methyl]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile (PubChem CID 172581548) has the molecular formula C24H24FN5O2 and a molecular weight of 433.49 g/mol. Its IUPAC name is 5-[(3S)-2-[4-[(6-fluoropyrrolo[3,2-b]pyridin-1-yl)methyl]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[(3S)-2-[4-[(6-fluoropyrrolo[3,2-b]pyridin-1-yl)methyl]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile
• PubChem CID: 172581548
• Molecular Formula: C24H24FN5O2
• Molecular Weight: 433.49 g/mol
• Exact Mass: 433.19
• IUPAC Name: 5-[(3S)-2-[4-[(6-fluoropyrrolo[3,2-b]pyridin-1-yl)methyl]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile
• SMILES: N#Cc1cncc([C@@H]2CCON2C(=O)C2CCC(Cn3ccc4ncc(F)cc43)CC2)c1
• InChI: InChI=1S/C24H24FN5O2/c25-20-10-23-21(28-14-20)5-7-29(23)15-16-1-3-18(4-2-16)24(31)30-22(6-8-32-30)19-9-17(11-26)12-27-13-19/h5,7,9-10,12-14,16,18,22H,1-4,6,8,15H2/t16?,18?,22-/m0/s1
• InChIKey: GYSGOSZTGCSWDD-QRFVXNFXSA-N
• XLogP: 4.15
• TPSA: 84.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.49
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[(3S)-2-[4-[(6-fluoropyrrolo[3,2-b]pyridin-1-yl)methyl]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile (CID 172581548) is 5-[(3S)-2-[4-[(6-fluoropyrrolo[3,2-b]pyridin-1-yl)methyl]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile.

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

The canonical SMILES for 5-[(3S)-2-[4-[(6-fluoropyrrolo[3,2-b]pyridin-1-yl)methyl]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile is N#Cc1cncc([C@@H]2CCON2C(=O)C2CCC(Cn3ccc4ncc(F)cc43)CC2)c1.

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

The InChIKey is GYSGOSZTGCSWDD-QRFVXNFXSA-N. The full InChI is InChI=1S/C24H24FN5O2/c25-20-10-23-21(28-14-20)5-7-29(23)15-16-1-3-18(4-2-16)24(31)30-22(6-8-32-30)19-9-17(11-26)12-27-13-19/h5,7,9-10,12-14,16,18,22H,1-4,6,8,15H2/t16?,18?,22-/m0/s1.

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

5-[(3S)-2-[4-[(6-fluoropyrrolo[3,2-b]pyridin-1-yl)methyl]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile has a molecular weight of 433.49 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3S)-2-[4-[(6-fluoropyrrolo[3,2-b]pyridin-1-yl)methyl]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 172581548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).