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

C30H32FN3O5 — CID 57391339

IUPAC4-[[(2S,4S)-4-fluoro-1-[2-[2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESCn1cc(-c2nc3ccc(CC(=O)N4C[C@@H](F)C[C@H]4COC4CCC(C(=O)O)CC4)cc3o2)c2ccccc21
InChIInChI=1S/C30H32FN3O5/c1-33-16-24(23-4-2-3-5-26(23)33)29-32-25-11-6-18(12-27(25)39-29)13-28(35)34-15-20(31)14-21(34)17-38-22-9-7-19(8-10-22)30(36)37/h2-6,11-12,16,19-22H,7-10,13-15,17H2,1H3,(H,36,37)/t19?,20-,21-,22?/m0/s1
InChIKeyOSSFWZIKAGQQEL-INAZGPRKSA-N
MW533.60 g/mol
LogP5.13
Rot. Bonds7

About 4-[[(2S,4S)-4-fluoro-1-[2-[2-(1-methylindol-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-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (PubChem CID 57391339) has the molecular formula C30H32FN3O5 and a molecular weight of 533.60 g/mol. Its IUPAC name is 4-[[(2S,4S)-4-fluoro-1-[2-[2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2S,4S)-4-fluoro-1-[2-[2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
PubChem CID57391339
Molecular FormulaC30H32FN3O5
Molecular Weight533.60 g/mol
Exact Mass533.23
IUPAC Name4-[[(2S,4S)-4-fluoro-1-[2-[2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESCn1cc(-c2nc3ccc(CC(=O)N4C[C@@H](F)C[C@H]4COC4CCC(C(=O)O)CC4)cc3o2)c2ccccc21
InChIInChI=1S/C30H32FN3O5/c1-33-16-24(23-4-2-3-5-26(23)33)29-32-25-11-6-18(12-27(25)39-29)13-28(35)34-15-20(31)14-21(34)17-38-22-9-7-19(8-10-22)30(36)37/h2-6,11-12,16,19-22H,7-10,13-15,17H2,1H3,(H,36,37)/t19?,20-,21-,22?/m0/s1
InChIKeyOSSFWZIKAGQQEL-INAZGPRKSA-N
XLogP5.13
TPSA97.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.60
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[(2S,4S)-4-fluoro-1-[2-[2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4S)-4-fluoro-1-[2-[2-(1-methylindol-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-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (CID 57391339) is 4-[[(2S,4S)-4-fluoro-1-[2-[2-(1-methylindol-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-methylindol-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-methylindol-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)c2ccccc21.
What is the InChIKey of 4-[[(2S,4S)-4-fluoro-1-[2-[2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The InChIKey is OSSFWZIKAGQQEL-INAZGPRKSA-N. The full InChI is InChI=1S/C30H32FN3O5/c1-33-16-24(23-4-2-3-5-26(23)33)29-32-25-11-6-18(12-27(25)39-29)13-28(35)34-15-20(31)14-21(34)17-38-22-9-7-19(8-10-22)30(36)37/h2-6,11-12,16,19-22H,7-10,13-15,17H2,1H3,(H,36,37)/t19?,20-,21-,22?/m0/s1.
What are the key properties of 4-[[(2S,4S)-4-fluoro-1-[2-[2-(1-methylindol-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-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid has a molecular weight of 533.60 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,4S)-4-fluoro-1-[2-[2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 57391339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).