2-[[4-[6-[[5-(1-cyclopropylpyrazol-4-yl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C34H28F2N6O4S — CID 166087454

About 2-[[4-[6-[[5-(1-cyclopropylpyrazol-4-yl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[4-[6-[[5-(1-cyclopropylpyrazol-4-yl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 166087454) has the molecular formula C34H28F2N6O4S and a molecular weight of 654.70 g/mol. Its IUPAC name is 2-[[4-[6-[[5-(1-cyclopropylpyrazol-4-yl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[[5-(1-cyclopropylpyrazol-4-yl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 166087454
• Molecular Formula: C34H28F2N6O4S
• Molecular Weight: 654.70 g/mol
• Exact Mass: 654.19
• IUPAC Name: 2-[[4-[6-[[5-(1-cyclopropylpyrazol-4-yl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(Cc3cc(F)c(-c4cccc(OCc5ncc(-c6cnn(C7CC7)c6)s5)n4)cc3F)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C34H28F2N6O4S/c35-25-13-24(27-2-1-3-32(40-27)46-18-33-37-15-30(47-33)21-14-38-42(16-21)22-5-6-22)26(36)10-20(25)12-31-39-28-7-4-19(34(43)44)11-29(28)41(31)17-23-8-9-45-23/h1-4,7,10-11,13-16,22-23H,5-6,8-9,12,17-18H2,(H,43,44)/t23-/m0/s1
• InChIKey: YFDUIYZKPHGKMF-QHCPKHFHSA-N
• XLogP: 6.69
• TPSA: 117.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.70
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[[5-(1-cyclopropylpyrazol-4-yl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[6-[[5-(1-cyclopropylpyrazol-4-yl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 166087454) is 2-[[4-[6-[[5-(1-cyclopropylpyrazol-4-yl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[6-[[5-(1-cyclopropylpyrazol-4-yl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[6-[[5-(1-cyclopropylpyrazol-4-yl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(Cc3cc(F)c(-c4cccc(OCc5ncc(-c6cnn(C7CC7)c6)s5)n4)cc3F)n(C[C@@H]3CCO3)c2c1.

What is the InChIKey of 2-[[4-[6-[[5-(1-cyclopropylpyrazol-4-yl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is YFDUIYZKPHGKMF-QHCPKHFHSA-N. The full InChI is InChI=1S/C34H28F2N6O4S/c35-25-13-24(27-2-1-3-32(40-27)46-18-33-37-15-30(47-33)21-14-38-42(16-21)22-5-6-22)26(36)10-20(25)12-31-39-28-7-4-19(34(43)44)11-29(28)41(31)17-23-8-9-45-23/h1-4,7,10-11,13-16,22-23H,5-6,8-9,12,17-18H2,(H,43,44)/t23-/m0/s1.

What are the key properties of 2-[[4-[6-[[5-(1-cyclopropylpyrazol-4-yl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

2-[[4-[6-[[5-(1-cyclopropylpyrazol-4-yl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 654.70 g/mol, XLogP of 6.69, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[[5-(1-cyclopropylpyrazol-4-yl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 166087454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).