2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]imidazo[1,2-b][1,2,4]triazole-5-carboxylic acid

C30H30FN9O3 — CID 166913357

About 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]imidazo[1,2-b][1,2,4]triazole-5-carboxylic acid

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]imidazo[1,2-b][1,2,4]triazole-5-carboxylic acid (PubChem CID 166913357) has the molecular formula C30H30FN9O3 and a molecular weight of 583.63 g/mol. Its IUPAC name is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]imidazo[1,2-b][1,2,4]triazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]imidazo[1,2-b][1,2,4]triazole-5-carboxylic acid
• PubChem CID: 166913357
• Molecular Formula: C30H30FN9O3
• Molecular Weight: 583.63 g/mol
• Exact Mass: 583.25
• IUPAC Name: 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]imidazo[1,2-b][1,2,4]triazole-5-carboxylic acid
• SMILES: CCn1cncc1Cn1c(CN2CCC(c3cccc(OCc4ccc(C#N)cc4F)n3)CC2)nn2cc(C(=O)O)nc12
• InChI: InChI=1S/C30H30FN9O3/c1-2-38-19-33-14-23(38)15-39-27(36-40-16-26(29(41)42)35-30(39)40)17-37-10-8-21(9-11-37)25-4-3-5-28(34-25)43-18-22-7-6-20(13-32)12-24(22)31/h3-7,12,14,16,19,21H,2,8-11,15,17-18H2,1H3,(H,41,42)
• InChIKey: MYCRYKQDSWLOLZ-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 139.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.63
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]imidazo[1,2-b][1,2,4]triazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]imidazo[1,2-b][1,2,4]triazole-5-carboxylic acid (CID 166913357) is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]imidazo[1,2-b][1,2,4]triazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]imidazo[1,2-b][1,2,4]triazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]imidazo[1,2-b][1,2,4]triazole-5-carboxylic acid is CCn1cncc1Cn1c(CN2CCC(c3cccc(OCc4ccc(C#N)cc4F)n3)CC2)nn2cc(C(=O)O)nc12.

What is the InChIKey of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]imidazo[1,2-b][1,2,4]triazole-5-carboxylic acid?

The InChIKey is MYCRYKQDSWLOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN9O3/c1-2-38-19-33-14-23(38)15-39-27(36-40-16-26(29(41)42)35-30(39)40)17-37-10-8-21(9-11-37)25-4-3-5-28(34-25)43-18-22-7-6-20(13-32)12-24(22)31/h3-7,12,14,16,19,21H,2,8-11,15,17-18H2,1H3,(H,41,42).

What are the key properties of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]imidazo[1,2-b][1,2,4]triazole-5-carboxylic acid?

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]imidazo[1,2-b][1,2,4]triazole-5-carboxylic acid has a molecular weight of 583.63 g/mol, XLogP of 3.86, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]imidazo[1,2-b][1,2,4]triazole-5-carboxylic acid is sourced from PubChem (CID 166913357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).