4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(4-fluoro-1,2-benzothiazole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid

C28H27ClF3N3O5S — CID 58778813

About 4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(4-fluoro-1,2-benzothiazole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid

4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(4-fluoro-1,2-benzothiazole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (PubChem CID 58778813) has the molecular formula C28H27ClF3N3O5S and a molecular weight of 610.05 g/mol. Its IUPAC name is 4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(4-fluoro-1,2-benzothiazole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(4-fluoro-1,2-benzothiazole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
• PubChem CID: 58778813
• Molecular Formula: C28H27ClF3N3O5S
• Molecular Weight: 610.05 g/mol
• Exact Mass: 609.13
• IUPAC Name: 4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(4-fluoro-1,2-benzothiazole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
• SMILES: O=C(Nc1cc(F)c(CC(=O)N2C[C@@H](F)C[C@H]2COC2CCC(C(=O)O)CC2)cc1Cl)c1nsc2cccc(F)c12
• InChI: InChI=1S/C28H27ClF3N3O5S/c29-19-8-15(21(32)11-22(19)33-27(37)26-25-20(31)2-1-3-23(25)41-34-26)9-24(36)35-12-16(30)10-17(35)13-40-18-6-4-14(5-7-18)28(38)39/h1-3,8,11,14,16-18H,4-7,9-10,12-13H2,(H,33,37)(H,38,39)/t14?,16-,17-,18?/m0/s1
• InChIKey: YVMKMUIZFKWKCL-YCHGYYGWSA-N
• XLogP: 5.62
• TPSA: 108.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.05
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(4-fluoro-1,2-benzothiazole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(4-fluoro-1,2-benzothiazole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (CID 58778813) is 4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(4-fluoro-1,2-benzothiazole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(4-fluoro-1,2-benzothiazole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(4-fluoro-1,2-benzothiazole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is O=C(Nc1cc(F)c(CC(=O)N2C[C@@H](F)C[C@H]2COC2CCC(C(=O)O)CC2)cc1Cl)c1nsc2cccc(F)c12.

What is the InChIKey of 4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(4-fluoro-1,2-benzothiazole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?

The InChIKey is YVMKMUIZFKWKCL-YCHGYYGWSA-N. The full InChI is InChI=1S/C28H27ClF3N3O5S/c29-19-8-15(21(32)11-22(19)33-27(37)26-25-20(31)2-1-3-23(25)41-34-26)9-24(36)35-12-16(30)10-17(35)13-40-18-6-4-14(5-7-18)28(38)39/h1-3,8,11,14,16-18H,4-7,9-10,12-13H2,(H,33,37)(H,38,39)/t14?,16-,17-,18?/m0/s1.

What are the key properties of 4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(4-fluoro-1,2-benzothiazole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?

4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(4-fluoro-1,2-benzothiazole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid has a molecular weight of 610.05 g/mol, XLogP of 5.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(4-fluoro-1,2-benzothiazole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 58778813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).