2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]pyrazin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid

C27H25ClFN5O4S — CID 164760625

About 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]pyrazin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]pyrazin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid (PubChem CID 164760625) has the molecular formula C27H25ClFN5O4S and a molecular weight of 570.05 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]pyrazin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]pyrazin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid
• PubChem CID: 164760625
• Molecular Formula: C27H25ClFN5O4S
• Molecular Weight: 570.05 g/mol
• Exact Mass: 569.13
• IUPAC Name: 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]pyrazin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid
• SMILES: O=C(O)c1cc2c(nc(CN3CC=C(c4cncc(OCc5ccc(Cl)cc5F)n4)CC3)n2CC2CCO2)s1
• InChI: InChI=1S/C27H25ClFN5O4S/c28-18-2-1-17(20(29)9-18)15-38-25-12-30-11-21(31-25)16-3-6-33(7-4-16)14-24-32-26-22(10-23(39-26)27(35)36)34(24)13-19-5-8-37-19/h1-3,9-12,19H,4-8,13-15H2,(H,35,36)
• InChIKey: WIZLLRTXAUGQEM-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 102.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.05
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]pyrazin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid (CID 164760625) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]pyrazin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid.

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

The canonical SMILES for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]pyrazin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid is O=C(O)c1cc2c(nc(CN3CC=C(c4cncc(OCc5ccc(Cl)cc5F)n4)CC3)n2CC2CCO2)s1.

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

The InChIKey is WIZLLRTXAUGQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN5O4S/c28-18-2-1-17(20(29)9-18)15-38-25-12-30-11-21(31-25)16-3-6-33(7-4-16)14-24-32-26-22(10-23(39-26)27(35)36)34(24)13-19-5-8-37-19/h1-3,9-12,19H,4-8,13-15H2,(H,35,36).

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

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]pyrazin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid has a molecular weight of 570.05 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 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]pyrazin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid is sourced from PubChem (CID 164760625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).