5-[(1R,4R)-5-[2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-oxopentane-1-sulfonic acid

C30H39ClFN5O6S — CID 171744456

About 5-[(1R,4R)-5-[2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-oxopentane-1-sulfonic acid

5-[(1R,4R)-5-[2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-oxopentane-1-sulfonic acid (PubChem CID 171744456) has the molecular formula C30H39ClFN5O6S and a molecular weight of 652.19 g/mol. Its IUPAC name is 5-[(1R,4R)-5-[2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-oxopentane-1-sulfonic acid.

Molecular Properties

• Compound Name: 5-[(1R,4R)-5-[2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-oxopentane-1-sulfonic acid
• PubChem CID: 171744456
• Molecular Formula: C30H39ClFN5O6S
• Molecular Weight: 652.19 g/mol
• Exact Mass: 651.23
• IUPAC Name: 5-[(1R,4R)-5-[2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-oxopentane-1-sulfonic acid
• SMILES: O=C(CCCCS(=O)(=O)O)N1C[C@H]2C[C@@H]1CN2C(=O)Cc1ccc(OCCCC2CCN(c3ncc(Cl)cn3)CC2)cc1F
• InChI: InChI=1S/C30H39ClFN5O6S/c31-23-17-33-30(34-18-23)35-10-8-21(9-11-35)4-3-12-43-26-7-6-22(27(32)16-26)14-29(39)37-20-24-15-25(37)19-36(24)28(38)5-1-2-13-44(40,41)42/h6-7,16-18,21,24-25H,1-5,8-15,19-20H2,(H,40,41,42)/t24-,25-/m1/s1
• InChIKey: XOLVRXLKEREQAA-JWQCQUIFSA-N
• XLogP: 3.76
• TPSA: 133.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.19
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,4R)-5-[2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-oxopentane-1-sulfonic acid?

The IUPAC name of 5-[(1R,4R)-5-[2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-oxopentane-1-sulfonic acid (CID 171744456) is 5-[(1R,4R)-5-[2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-oxopentane-1-sulfonic acid.

What is the SMILES notation for 5-[(1R,4R)-5-[2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-oxopentane-1-sulfonic acid?

The canonical SMILES for 5-[(1R,4R)-5-[2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-oxopentane-1-sulfonic acid is O=C(CCCCS(=O)(=O)O)N1C[C@H]2C[C@@H]1CN2C(=O)Cc1ccc(OCCCC2CCN(c3ncc(Cl)cn3)CC2)cc1F.

What is the InChIKey of 5-[(1R,4R)-5-[2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-oxopentane-1-sulfonic acid?

The InChIKey is XOLVRXLKEREQAA-JWQCQUIFSA-N. The full InChI is InChI=1S/C30H39ClFN5O6S/c31-23-17-33-30(34-18-23)35-10-8-21(9-11-35)4-3-12-43-26-7-6-22(27(32)16-26)14-29(39)37-20-24-15-25(37)19-36(24)28(38)5-1-2-13-44(40,41)42/h6-7,16-18,21,24-25H,1-5,8-15,19-20H2,(H,40,41,42)/t24-,25-/m1/s1.

What are the key properties of 5-[(1R,4R)-5-[2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-oxopentane-1-sulfonic acid?

5-[(1R,4R)-5-[2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-oxopentane-1-sulfonic acid has a molecular weight of 652.19 g/mol, XLogP of 3.76, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R,4R)-5-[2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-oxopentane-1-sulfonic acid is sourced from PubChem (CID 171744456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).