2-[[2,5-difluoro-4-[6-[[5-[(1-methylcyclopropyl)methoxy]-1,3,4-thiadiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

C32H29F2N5O5S — CID 175524402

About 2-[[2,5-difluoro-4-[6-[[5-[(1-methylcyclopropyl)methoxy]-1,3,4-thiadiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

2-[[2,5-difluoro-4-[6-[[5-[(1-methylcyclopropyl)methoxy]-1,3,4-thiadiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 175524402) has the molecular formula C32H29F2N5O5S and a molecular weight of 633.68 g/mol. Its IUPAC name is 2-[[2,5-difluoro-4-[6-[[5-[(1-methylcyclopropyl)methoxy]-1,3,4-thiadiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[2,5-difluoro-4-[6-[[5-[(1-methylcyclopropyl)methoxy]-1,3,4-thiadiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 175524402
• Molecular Formula: C32H29F2N5O5S
• Molecular Weight: 633.68 g/mol
• Exact Mass: 633.19
• IUPAC Name: 2-[[2,5-difluoro-4-[6-[[5-[(1-methylcyclopropyl)methoxy]-1,3,4-thiadiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• SMILES: CC1(COc2nnc(COc3cccc(-c4cc(F)c(Cc5nc6ccc(C(=O)O)cc6n5CC5CCO5)cc4F)n3)s2)CC1
• InChI: InChI=1S/C32H29F2N5O5S/c1-32(8-9-32)17-44-31-38-37-29(45-31)16-43-28-4-2-3-24(36-28)21-14-22(33)19(11-23(21)34)13-27-35-25-6-5-18(30(40)41)12-26(25)39(27)15-20-7-10-42-20/h2-6,11-12,14,20H,7-10,13,15-17H2,1H3,(H,40,41)
• InChIKey: XMJMXRHALBRXGC-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 121.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.68
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[2,5-difluoro-4-[6-[[5-[(1-methylcyclopropyl)methoxy]-1,3,4-thiadiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[2,5-difluoro-4-[6-[[5-[(1-methylcyclopropyl)methoxy]-1,3,4-thiadiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 175524402) is 2-[[2,5-difluoro-4-[6-[[5-[(1-methylcyclopropyl)methoxy]-1,3,4-thiadiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[2,5-difluoro-4-[6-[[5-[(1-methylcyclopropyl)methoxy]-1,3,4-thiadiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[2,5-difluoro-4-[6-[[5-[(1-methylcyclopropyl)methoxy]-1,3,4-thiadiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is CC1(COc2nnc(COc3cccc(-c4cc(F)c(Cc5nc6ccc(C(=O)O)cc6n5CC5CCO5)cc4F)n3)s2)CC1.

What is the InChIKey of 2-[[2,5-difluoro-4-[6-[[5-[(1-methylcyclopropyl)methoxy]-1,3,4-thiadiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The InChIKey is XMJMXRHALBRXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F2N5O5S/c1-32(8-9-32)17-44-31-38-37-29(45-31)16-43-28-4-2-3-24(36-28)21-14-22(33)19(11-23(21)34)13-27-35-25-6-5-18(30(40)41)12-26(25)39(27)15-20-7-10-42-20/h2-6,11-12,14,20H,7-10,13,15-17H2,1H3,(H,40,41).

What are the key properties of 2-[[2,5-difluoro-4-[6-[[5-[(1-methylcyclopropyl)methoxy]-1,3,4-thiadiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

2-[[2,5-difluoro-4-[6-[[5-[(1-methylcyclopropyl)methoxy]-1,3,4-thiadiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 633.68 g/mol, XLogP of 6.06, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2,5-difluoro-4-[6-[[5-[(1-methylcyclopropyl)methoxy]-1,3,4-thiadiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 175524402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).