(2R)-2-[(3R,4S)-3-[[7-(benzimidazol-1-yl)-3-thia-9-azabicyclo[3.3.1]nonan-9-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid

C33H41FN4O2S — CID 10281642

About (2R)-2-[(3R,4S)-3-[[7-(benzimidazol-1-yl)-3-thia-9-azabicyclo[3.3.1]nonan-9-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid

(2R)-2-[(3R,4S)-3-[[7-(benzimidazol-1-yl)-3-thia-9-azabicyclo[3.3.1]nonan-9-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid (PubChem CID 10281642) has the molecular formula C33H41FN4O2S and a molecular weight of 576.78 g/mol. Its IUPAC name is (2R)-2-[(3R,4S)-3-[[7-(benzimidazol-1-yl)-3-thia-9-azabicyclo[3.3.1]nonan-9-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid.

Molecular Properties

• Compound Name: (2R)-2-[(3R,4S)-3-[[7-(benzimidazol-1-yl)-3-thia-9-azabicyclo[3.3.1]nonan-9-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid
• PubChem CID: 10281642
• Molecular Formula: C33H41FN4O2S
• Molecular Weight: 576.78 g/mol
• Exact Mass: 576.29
• IUPAC Name: (2R)-2-[(3R,4S)-3-[[7-(benzimidazol-1-yl)-3-thia-9-azabicyclo[3.3.1]nonan-9-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid
• SMILES: O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2C3CSCC2CC(n2cnc4ccccc42)C3)[C@@H](c2cccc(F)c2)C1
• InChI: InChI=1S/C33H41FN4O2S/c34-25-10-6-9-23(13-25)29-18-36(32(33(39)40)22-7-2-1-3-8-22)16-24(29)17-37-27-14-26(15-28(37)20-41-19-27)38-21-35-30-11-4-5-12-31(30)38/h4-6,9-13,21-22,24,26-29,32H,1-3,7-8,14-20H2,(H,39,40)/t24-,26?,27?,28?,29-,32-/m1/s1
• InChIKey: KYKRZHBZEJLSRH-WVTXTOSLSA-N
• XLogP: 6.05
• TPSA: 61.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.78
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3R,4S)-3-[[7-(benzimidazol-1-yl)-3-thia-9-azabicyclo[3.3.1]nonan-9-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid?

The IUPAC name of (2R)-2-[(3R,4S)-3-[[7-(benzimidazol-1-yl)-3-thia-9-azabicyclo[3.3.1]nonan-9-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid (CID 10281642) is (2R)-2-[(3R,4S)-3-[[7-(benzimidazol-1-yl)-3-thia-9-azabicyclo[3.3.1]nonan-9-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid.

What is the SMILES notation for (2R)-2-[(3R,4S)-3-[[7-(benzimidazol-1-yl)-3-thia-9-azabicyclo[3.3.1]nonan-9-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid?

The canonical SMILES for (2R)-2-[(3R,4S)-3-[[7-(benzimidazol-1-yl)-3-thia-9-azabicyclo[3.3.1]nonan-9-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid is O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2C3CSCC2CC(n2cnc4ccccc42)C3)[C@@H](c2cccc(F)c2)C1.

What is the InChIKey of (2R)-2-[(3R,4S)-3-[[7-(benzimidazol-1-yl)-3-thia-9-azabicyclo[3.3.1]nonan-9-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid?

The InChIKey is KYKRZHBZEJLSRH-WVTXTOSLSA-N. The full InChI is InChI=1S/C33H41FN4O2S/c34-25-10-6-9-23(13-25)29-18-36(32(33(39)40)22-7-2-1-3-8-22)16-24(29)17-37-27-14-26(15-28(37)20-41-19-27)38-21-35-30-11-4-5-12-31(30)38/h4-6,9-13,21-22,24,26-29,32H,1-3,7-8,14-20H2,(H,39,40)/t24-,26?,27?,28?,29-,32-/m1/s1.

What are the key properties of (2R)-2-[(3R,4S)-3-[[7-(benzimidazol-1-yl)-3-thia-9-azabicyclo[3.3.1]nonan-9-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid?

(2R)-2-[(3R,4S)-3-[[7-(benzimidazol-1-yl)-3-thia-9-azabicyclo[3.3.1]nonan-9-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid has a molecular weight of 576.78 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3R,4S)-3-[[7-(benzimidazol-1-yl)-3-thia-9-azabicyclo[3.3.1]nonan-9-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid is sourced from PubChem (CID 10281642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).