4-[[(2S)-1-[3-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-2-oxopropyl]sulfanylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid

C29H33F2N3O5S — CID 87387537

IUPAC4-[[(2S)-1-[3-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-2-oxopropyl]sulfanylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESCc1ccc(F)cc1Nc1nc2ccc(CC(=O)CSN3CCC[C@H]3COC3CCC(C(=O)O)CC3)c(F)c2o1
InChIInChI=1S/C29H33F2N3O5S/c1-17-4-8-20(30)14-25(17)33-29-32-24-11-7-19(26(31)27(24)39-29)13-22(35)16-40-34-12-2-3-21(34)15-38-23-9-5-18(6-10-23)28(36)37/h4,7-8,11,14,18,21,23H,2-3,5-6,9-10,12-13,15-16H2,1H3,(H,32,33)(H,36,37)/t18?,21-,23?/m0/s1
InChIKeyXGTABLZNZBBLBD-STDCAVTESA-N
MW573.66 g/mol
LogP6.04
Rot. Bonds11

About 4-[[(2S)-1-[3-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-2-oxopropyl]sulfanylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid

4-[[(2S)-1-[3-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-2-oxopropyl]sulfanylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (PubChem CID 87387537) has the molecular formula C29H33F2N3O5S and a molecular weight of 573.66 g/mol. Its IUPAC name is 4-[[(2S)-1-[3-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-2-oxopropyl]sulfanylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2S)-1-[3-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-2-oxopropyl]sulfanylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
PubChem CID87387537
Molecular FormulaC29H33F2N3O5S
Molecular Weight573.66 g/mol
Exact Mass573.21
IUPAC Name4-[[(2S)-1-[3-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-2-oxopropyl]sulfanylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESCc1ccc(F)cc1Nc1nc2ccc(CC(=O)CSN3CCC[C@H]3COC3CCC(C(=O)O)CC3)c(F)c2o1
InChIInChI=1S/C29H33F2N3O5S/c1-17-4-8-20(30)14-25(17)33-29-32-24-11-7-19(26(31)27(24)39-29)13-22(35)16-40-34-12-2-3-21(34)15-38-23-9-5-18(6-10-23)28(36)37/h4,7-8,11,14,18,21,23H,2-3,5-6,9-10,12-13,15-16H2,1H3,(H,32,33)(H,36,37)/t18?,21-,23?/m0/s1
InChIKeyXGTABLZNZBBLBD-STDCAVTESA-N
XLogP6.04
TPSA104.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.66
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[[(2S)-1-[3-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-2-oxopropyl]sulfanylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-[3-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-2-oxopropyl]sulfanylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(2S)-1-[3-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-2-oxopropyl]sulfanylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (CID 87387537) is 4-[[(2S)-1-[3-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-2-oxopropyl]sulfanylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(2S)-1-[3-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-2-oxopropyl]sulfanylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(2S)-1-[3-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-2-oxopropyl]sulfanylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is Cc1ccc(F)cc1Nc1nc2ccc(CC(=O)CSN3CCC[C@H]3COC3CCC(C(=O)O)CC3)c(F)c2o1.
What is the InChIKey of 4-[[(2S)-1-[3-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-2-oxopropyl]sulfanylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The InChIKey is XGTABLZNZBBLBD-STDCAVTESA-N. The full InChI is InChI=1S/C29H33F2N3O5S/c1-17-4-8-20(30)14-25(17)33-29-32-24-11-7-19(26(31)27(24)39-29)13-22(35)16-40-34-12-2-3-21(34)15-38-23-9-5-18(6-10-23)28(36)37/h4,7-8,11,14,18,21,23H,2-3,5-6,9-10,12-13,15-16H2,1H3,(H,32,33)(H,36,37)/t18?,21-,23?/m0/s1.
What are the key properties of 4-[[(2S)-1-[3-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-2-oxopropyl]sulfanylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
4-[[(2S)-1-[3-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-2-oxopropyl]sulfanylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid has a molecular weight of 573.66 g/mol, XLogP of 6.04, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1-[3-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-2-oxopropyl]sulfanylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 87387537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).