2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)-4H-pyrrolo[2,3-d]imidazole-5-carboxylic acid

C28H29ClFN5O4 — CID 164760696

About 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)-4H-pyrrolo[2,3-d]imidazole-5-carboxylic acid

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)-4H-pyrrolo[2,3-d]imidazole-5-carboxylic acid (PubChem CID 164760696) has the molecular formula C28H29ClFN5O4 and a molecular weight of 554.02 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)-4H-pyrrolo[2,3-d]imidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)-4H-pyrrolo[2,3-d]imidazole-5-carboxylic acid
• PubChem CID: 164760696
• Molecular Formula: C28H29ClFN5O4
• Molecular Weight: 554.02 g/mol
• Exact Mass: 553.19
• IUPAC Name: 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)-4H-pyrrolo[2,3-d]imidazole-5-carboxylic acid
• SMILES: O=C(O)c1cc2c(nc(CN3CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC3)n2CC2CCO2)[nH]1
• InChI: InChI=1S/C28H29ClFN5O4/c29-19-5-4-18(21(30)12-19)16-39-26-3-1-2-22(31-26)17-6-9-34(10-7-17)15-25-33-27-24(13-23(32-27)28(36)37)35(25)14-20-8-11-38-20/h1-5,12-13,17,20,32H,6-11,14-16H2,(H,36,37)
• InChIKey: CICQQFWXQQHBNN-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 105.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.02
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)-4H-pyrrolo[2,3-d]imidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)-4H-pyrrolo[2,3-d]imidazole-5-carboxylic acid (CID 164760696) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)-4H-pyrrolo[2,3-d]imidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)-4H-pyrrolo[2,3-d]imidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)-4H-pyrrolo[2,3-d]imidazole-5-carboxylic acid is O=C(O)c1cc2c(nc(CN3CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC3)n2CC2CCO2)[nH]1.

What is the InChIKey of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)-4H-pyrrolo[2,3-d]imidazole-5-carboxylic acid?

The InChIKey is CICQQFWXQQHBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN5O4/c29-19-5-4-18(21(30)12-19)16-39-26-3-1-2-22(31-26)17-6-9-34(10-7-17)15-25-33-27-24(13-23(32-27)28(36)37)35(25)14-20-8-11-38-20/h1-5,12-13,17,20,32H,6-11,14-16H2,(H,36,37).

What are the key properties of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)-4H-pyrrolo[2,3-d]imidazole-5-carboxylic acid?

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)-4H-pyrrolo[2,3-d]imidazole-5-carboxylic acid has a molecular weight of 554.02 g/mol, XLogP of 5.00, 9 rotatable bonds, 2 hydrogen bond donors, and 7 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-(oxetan-2-ylmethyl)-4H-pyrrolo[2,3-d]imidazole-5-carboxylic acid is sourced from PubChem (CID 164760696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).