[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[(3-ethylimidazol-4-yl)methyl]thieno[2,3-d]imidazol-5-yl]phosphonic acid

C29H31ClFN6O4PS — CID 166913618

About [2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[(3-ethylimidazol-4-yl)methyl]thieno[2,3-d]imidazol-5-yl]phosphonic acid

[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[(3-ethylimidazol-4-yl)methyl]thieno[2,3-d]imidazol-5-yl]phosphonic acid (PubChem CID 166913618) has the molecular formula C29H31ClFN6O4PS and a molecular weight of 645.10 g/mol. Its IUPAC name is [2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[(3-ethylimidazol-4-yl)methyl]thieno[2,3-d]imidazol-5-yl]phosphonic acid.

Molecular Properties

• Compound Name: [2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[(3-ethylimidazol-4-yl)methyl]thieno[2,3-d]imidazol-5-yl]phosphonic acid
• PubChem CID: 166913618
• Molecular Formula: C29H31ClFN6O4PS
• Molecular Weight: 645.10 g/mol
• Exact Mass: 644.15
• IUPAC Name: [2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[(3-ethylimidazol-4-yl)methyl]thieno[2,3-d]imidazol-5-yl]phosphonic acid
• SMILES: CCn1cncc1Cn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2sc(P(=O)(O)O)cc21
• InChI: InChI=1S/C29H31ClFN6O4PS/c1-2-36-18-32-14-22(36)15-37-25-13-28(42(38,39)40)43-29(25)34-26(37)16-35-10-8-19(9-11-35)24-4-3-5-27(33-24)41-17-20-6-7-21(30)12-23(20)31/h3-7,12-14,18-19H,2,8-11,15-17H2,1H3,(H2,38,39,40)
• InChIKey: IAQYHESKXRLJSU-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 118.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.10
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[(3-ethylimidazol-4-yl)methyl]thieno[2,3-d]imidazol-5-yl]phosphonic acid?

The IUPAC name of [2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[(3-ethylimidazol-4-yl)methyl]thieno[2,3-d]imidazol-5-yl]phosphonic acid (CID 166913618) is [2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[(3-ethylimidazol-4-yl)methyl]thieno[2,3-d]imidazol-5-yl]phosphonic acid.

What is the SMILES notation for [2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[(3-ethylimidazol-4-yl)methyl]thieno[2,3-d]imidazol-5-yl]phosphonic acid?

The canonical SMILES for [2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[(3-ethylimidazol-4-yl)methyl]thieno[2,3-d]imidazol-5-yl]phosphonic acid is CCn1cncc1Cn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2sc(P(=O)(O)O)cc21.

What is the InChIKey of [2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[(3-ethylimidazol-4-yl)methyl]thieno[2,3-d]imidazol-5-yl]phosphonic acid?

The InChIKey is IAQYHESKXRLJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClFN6O4PS/c1-2-36-18-32-14-22(36)15-37-25-13-28(42(38,39)40)43-29(25)34-26(37)16-35-10-8-19(9-11-35)24-4-3-5-27(33-24)41-17-20-6-7-21(30)12-23(20)31/h3-7,12-14,18-19H,2,8-11,15-17H2,1H3,(H2,38,39,40).

What are the key properties of [2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[(3-ethylimidazol-4-yl)methyl]thieno[2,3-d]imidazol-5-yl]phosphonic acid?

[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[(3-ethylimidazol-4-yl)methyl]thieno[2,3-d]imidazol-5-yl]phosphonic acid has a molecular weight of 645.10 g/mol, XLogP of 5.31, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[(3-ethylimidazol-4-yl)methyl]thieno[2,3-d]imidazol-5-yl]phosphonic acid is sourced from PubChem (CID 166913618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).