2-[[(1S)-7-[(4-cyclopropylphenyl)methoxy]-1-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid

C33H33F3N4O4 — CID 171743189

About 2-[[(1S)-7-[(4-cyclopropylphenyl)methoxy]-1-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid

2-[[(1S)-7-[(4-cyclopropylphenyl)methoxy]-1-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid (PubChem CID 171743189) has the molecular formula C33H33F3N4O4 and a molecular weight of 606.65 g/mol. Its IUPAC name is 2-[[(1S)-7-[(4-cyclopropylphenyl)methoxy]-1-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(1S)-7-[(4-cyclopropylphenyl)methoxy]-1-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
• PubChem CID: 171743189
• Molecular Formula: C33H33F3N4O4
• Molecular Weight: 606.65 g/mol
• Exact Mass: 606.25
• IUPAC Name: 2-[[(1S)-7-[(4-cyclopropylphenyl)methoxy]-1-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
• SMILES: C[C@H]1c2cc(OCc3ccc(C4CC4)cc3)c(C(F)(F)F)cc2CCN1Cc1nc2ccc(C(=O)O)nc2n1C[C@@H]1CCO1
• InChI: InChI=1S/C33H33F3N4O4/c1-19-25-15-29(44-18-20-2-4-21(5-3-20)22-6-7-22)26(33(34,35)36)14-23(25)10-12-39(19)17-30-37-27-8-9-28(32(41)42)38-31(27)40(30)16-24-11-13-43-24/h2-5,8-9,14-15,19,22,24H,6-7,10-13,16-18H2,1H3,(H,41,42)/t19-,24-/m0/s1
• InChIKey: PRDTUVLGXNXVEN-CYFREDJKSA-N
• XLogP: 6.51
• TPSA: 89.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.65
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-7-[(4-cyclopropylphenyl)methoxy]-1-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?

The IUPAC name of 2-[[(1S)-7-[(4-cyclopropylphenyl)methoxy]-1-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid (CID 171743189) is 2-[[(1S)-7-[(4-cyclopropylphenyl)methoxy]-1-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid.

What is the SMILES notation for 2-[[(1S)-7-[(4-cyclopropylphenyl)methoxy]-1-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?

The canonical SMILES for 2-[[(1S)-7-[(4-cyclopropylphenyl)methoxy]-1-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid is C[C@H]1c2cc(OCc3ccc(C4CC4)cc3)c(C(F)(F)F)cc2CCN1Cc1nc2ccc(C(=O)O)nc2n1C[C@@H]1CCO1.

What is the InChIKey of 2-[[(1S)-7-[(4-cyclopropylphenyl)methoxy]-1-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?

The InChIKey is PRDTUVLGXNXVEN-CYFREDJKSA-N. The full InChI is InChI=1S/C33H33F3N4O4/c1-19-25-15-29(44-18-20-2-4-21(5-3-20)22-6-7-22)26(33(34,35)36)14-23(25)10-12-39(19)17-30-37-27-8-9-28(32(41)42)38-31(27)40(30)16-24-11-13-43-24/h2-5,8-9,14-15,19,22,24H,6-7,10-13,16-18H2,1H3,(H,41,42)/t19-,24-/m0/s1.

What are the key properties of 2-[[(1S)-7-[(4-cyclopropylphenyl)methoxy]-1-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?

2-[[(1S)-7-[(4-cyclopropylphenyl)methoxy]-1-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid has a molecular weight of 606.65 g/mol, XLogP of 6.51, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S)-7-[(4-cyclopropylphenyl)methoxy]-1-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 171743189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).