4-[[(2S,4S)-4-fluoro-1-[2-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid

C29H31FN4O5 — CID 57401849

About 4-[[(2S,4S)-4-fluoro-1-[2-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid

4-[[(2S,4S)-4-fluoro-1-[2-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (PubChem CID 57401849) has the molecular formula C29H31FN4O5 and a molecular weight of 534.59 g/mol. Its IUPAC name is 4-[[(2S,4S)-4-fluoro-1-[2-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[(2S,4S)-4-fluoro-1-[2-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
• PubChem CID: 57401849
• Molecular Formula: C29H31FN4O5
• Molecular Weight: 534.59 g/mol
• Exact Mass: 534.23
• IUPAC Name: 4-[[(2S,4S)-4-fluoro-1-[2-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
• SMILES: Cn1cc(-c2nc3ccc(CC(=O)N4C[C@@H](F)C[C@H]4COC4CCC(C(=O)O)CC4)cc3o2)c2cccnc21
• InChI: InChI=1S/C29H31FN4O5/c1-33-15-23(22-3-2-10-31-27(22)33)28-32-24-9-4-17(11-25(24)39-28)12-26(35)34-14-19(30)13-20(34)16-38-21-7-5-18(6-8-21)29(36)37/h2-4,9-11,15,18-21H,5-8,12-14,16H2,1H3,(H,36,37)/t18?,19-,20-,21?/m0/s1
• InChIKey: XDFFFPPAVUHKHP-OMYXNUHHSA-N
• XLogP: 4.52
• TPSA: 110.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.59
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4S)-4-fluoro-1-[2-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[[(2S,4S)-4-fluoro-1-[2-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (CID 57401849) is 4-[[(2S,4S)-4-fluoro-1-[2-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[[(2S,4S)-4-fluoro-1-[2-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[[(2S,4S)-4-fluoro-1-[2-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is Cn1cc(-c2nc3ccc(CC(=O)N4C[C@@H](F)C[C@H]4COC4CCC(C(=O)O)CC4)cc3o2)c2cccnc21.

What is the InChIKey of 4-[[(2S,4S)-4-fluoro-1-[2-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?

The InChIKey is XDFFFPPAVUHKHP-OMYXNUHHSA-N. The full InChI is InChI=1S/C29H31FN4O5/c1-33-15-23(22-3-2-10-31-27(22)33)28-32-24-9-4-17(11-25(24)39-28)12-26(35)34-14-19(30)13-20(34)16-38-21-7-5-18(6-8-21)29(36)37/h2-4,9-11,15,18-21H,5-8,12-14,16H2,1H3,(H,36,37)/t18?,19-,20-,21?/m0/s1.

What are the key properties of 4-[[(2S,4S)-4-fluoro-1-[2-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?

4-[[(2S,4S)-4-fluoro-1-[2-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid has a molecular weight of 534.59 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S,4S)-4-fluoro-1-[2-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 57401849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).