(2R)-N-[1-[(6-amino-5-hydroxy-2-pyridinyl)methyl]-1-methylpiperidin-1-ium-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-N-iodo-2-phenylacetamide

C25H32F2IN4O3+ — CID 87985871

About (2R)-N-[1-[(6-amino-5-hydroxy-2-pyridinyl)methyl]-1-methylpiperidin-1-ium-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-N-iodo-2-phenylacetamide

(2R)-N-[1-[(6-amino-5-hydroxy-2-pyridinyl)methyl]-1-methylpiperidin-1-ium-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-N-iodo-2-phenylacetamide (PubChem CID 87985871) has the molecular formula C25H32F2IN4O3+ and a molecular weight of 601.46 g/mol. Its IUPAC name is (2R)-N-[1-[(6-amino-5-hydroxy-2-pyridinyl)methyl]-1-methylpiperidin-1-ium-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-N-iodo-2-phenylacetamide.

Molecular Properties

• Compound Name: (2R)-N-[1-[(6-amino-5-hydroxy-2-pyridinyl)methyl]-1-methylpiperidin-1-ium-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-N-iodo-2-phenylacetamide
• PubChem CID: 87985871
• Molecular Formula: C25H32F2IN4O3+
• Molecular Weight: 601.46 g/mol
• Exact Mass: 601.15
• IUPAC Name: (2R)-N-[1-[(6-amino-5-hydroxy-2-pyridinyl)methyl]-1-methylpiperidin-1-ium-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-N-iodo-2-phenylacetamide
• SMILES: C[N+]1(Cc2ccc(O)c(N)n2)CCC(N(I)C(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)CC1
• InChI: InChI=1S/C25H31F2IN4O3/c1-32(16-19-7-8-21(33)22(29)30-19)13-10-20(11-14-32)31(28)23(34)25(35,17-5-3-2-4-6-17)18-9-12-24(26,27)15-18/h2-8,18,20,35H,9-16H2,1H3,(H2-,29,30,33)/p+1/t18-,20?,25+,32?/m1/s1
• InChIKey: KYAYNVWGNJEEQR-ZWZRYVAWSA-O
• XLogP: 3.98
• TPSA: 99.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.46
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[1-[(6-amino-5-hydroxy-2-pyridinyl)methyl]-1-methylpiperidin-1-ium-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-N-iodo-2-phenylacetamide?

The IUPAC name of (2R)-N-[1-[(6-amino-5-hydroxy-2-pyridinyl)methyl]-1-methylpiperidin-1-ium-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-N-iodo-2-phenylacetamide (CID 87985871) is (2R)-N-[1-[(6-amino-5-hydroxy-2-pyridinyl)methyl]-1-methylpiperidin-1-ium-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-N-iodo-2-phenylacetamide.

What is the SMILES notation for (2R)-N-[1-[(6-amino-5-hydroxy-2-pyridinyl)methyl]-1-methylpiperidin-1-ium-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-N-iodo-2-phenylacetamide?

The canonical SMILES for (2R)-N-[1-[(6-amino-5-hydroxy-2-pyridinyl)methyl]-1-methylpiperidin-1-ium-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-N-iodo-2-phenylacetamide is C[N+]1(Cc2ccc(O)c(N)n2)CCC(N(I)C(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)CC1.

What is the InChIKey of (2R)-N-[1-[(6-amino-5-hydroxy-2-pyridinyl)methyl]-1-methylpiperidin-1-ium-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-N-iodo-2-phenylacetamide?

The InChIKey is KYAYNVWGNJEEQR-ZWZRYVAWSA-O. The full InChI is InChI=1S/C25H31F2IN4O3/c1-32(16-19-7-8-21(33)22(29)30-19)13-10-20(11-14-32)31(28)23(34)25(35,17-5-3-2-4-6-17)18-9-12-24(26,27)15-18/h2-8,18,20,35H,9-16H2,1H3,(H2-,29,30,33)/p+1/t18-,20?,25+,32?/m1/s1.

What are the key properties of (2R)-N-[1-[(6-amino-5-hydroxy-2-pyridinyl)methyl]-1-methylpiperidin-1-ium-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-N-iodo-2-phenylacetamide?

(2R)-N-[1-[(6-amino-5-hydroxy-2-pyridinyl)methyl]-1-methylpiperidin-1-ium-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-N-iodo-2-phenylacetamide has a molecular weight of 601.46 g/mol, XLogP of 3.98, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[1-[(6-amino-5-hydroxy-2-pyridinyl)methyl]-1-methylpiperidin-1-ium-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-N-iodo-2-phenylacetamide is sourced from PubChem (CID 87985871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).