2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-1-methylcyclohexyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]furo[2,3-d]imidazole-5-carboxylic acid

C31H31FN4O5 — CID 167053420

About 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-1-methylcyclohexyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]furo[2,3-d]imidazole-5-carboxylic acid

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-1-methylcyclohexyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]furo[2,3-d]imidazole-5-carboxylic acid (PubChem CID 167053420) has the molecular formula C31H31FN4O5 and a molecular weight of 558.61 g/mol. Its IUPAC name is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-1-methylcyclohexyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]furo[2,3-d]imidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-1-methylcyclohexyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]furo[2,3-d]imidazole-5-carboxylic acid
• PubChem CID: 167053420
• Molecular Formula: C31H31FN4O5
• Molecular Weight: 558.61 g/mol
• Exact Mass: 558.23
• IUPAC Name: 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-1-methylcyclohexyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]furo[2,3-d]imidazole-5-carboxylic acid
• SMILES: CC1(Cc2nc3oc(C(=O)O)cc3n2C[C@@H]2CCO2)CCC(c2cccc(OCc3ccc(C#N)cc3F)n2)CC1
• InChI: InChI=1S/C31H31FN4O5/c1-31(15-27-35-29-25(14-26(41-29)30(37)38)36(27)17-22-9-12-39-22)10-7-20(8-11-31)24-3-2-4-28(34-24)40-18-21-6-5-19(16-33)13-23(21)32/h2-6,13-14,20,22H,7-12,15,17-18H2,1H3,(H,37,38)/t20?,22-,31?/m0/s1
• InChIKey: XFLBMDKQFMTOER-MPIQTCHJSA-N
• XLogP: 6.01
• TPSA: 123.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.61
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-1-methylcyclohexyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]furo[2,3-d]imidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-1-methylcyclohexyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]furo[2,3-d]imidazole-5-carboxylic acid (CID 167053420) is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-1-methylcyclohexyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]furo[2,3-d]imidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-1-methylcyclohexyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]furo[2,3-d]imidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-1-methylcyclohexyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]furo[2,3-d]imidazole-5-carboxylic acid is CC1(Cc2nc3oc(C(=O)O)cc3n2C[C@@H]2CCO2)CCC(c2cccc(OCc3ccc(C#N)cc3F)n2)CC1.

What is the InChIKey of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-1-methylcyclohexyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]furo[2,3-d]imidazole-5-carboxylic acid?

The InChIKey is XFLBMDKQFMTOER-MPIQTCHJSA-N. The full InChI is InChI=1S/C31H31FN4O5/c1-31(15-27-35-29-25(14-26(41-29)30(37)38)36(27)17-22-9-12-39-22)10-7-20(8-11-31)24-3-2-4-28(34-24)40-18-21-6-5-19(16-33)13-23(21)32/h2-6,13-14,20,22H,7-12,15,17-18H2,1H3,(H,37,38)/t20?,22-,31?/m0/s1.

What are the key properties of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-1-methylcyclohexyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]furo[2,3-d]imidazole-5-carboxylic acid?

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-1-methylcyclohexyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]furo[2,3-d]imidazole-5-carboxylic acid has a molecular weight of 558.61 g/mol, XLogP of 6.01, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-1-methylcyclohexyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]furo[2,3-d]imidazole-5-carboxylic acid is sourced from PubChem (CID 167053420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).