2-[[(8S)-2-[(2,4-dichlorophenyl)methoxy]-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid

C29H26Cl2F3N5O4 — CID 171743310

About 2-[[(8S)-2-[(2,4-dichlorophenyl)methoxy]-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid

2-[[(8S)-2-[(2,4-dichlorophenyl)methoxy]-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid (PubChem CID 171743310) has the molecular formula C29H26Cl2F3N5O4 and a molecular weight of 636.46 g/mol. Its IUPAC name is 2-[[(8S)-2-[(2,4-dichlorophenyl)methoxy]-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(8S)-2-[(2,4-dichlorophenyl)methoxy]-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
• PubChem CID: 171743310
• Molecular Formula: C29H26Cl2F3N5O4
• Molecular Weight: 636.46 g/mol
• Exact Mass: 635.13
• IUPAC Name: 2-[[(8S)-2-[(2,4-dichlorophenyl)methoxy]-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
• SMILES: C[C@H]1c2nc(OCc3ccc(Cl)cc3Cl)c(C(F)(F)F)cc2CCN1Cc1nc2ccc(C(=O)O)nc2n1C[C@@H]1CCO1
• InChI: InChI=1S/C29H26Cl2F3N5O4/c1-15-25-16(10-20(29(32,33)34)27(37-25)43-14-17-2-3-18(30)11-21(17)31)6-8-38(15)13-24-35-22-4-5-23(28(40)41)36-26(22)39(24)12-19-7-9-42-19/h2-5,10-11,15,19H,6-9,12-14H2,1H3,(H,40,41)/t15-,19-/m0/s1
• InChIKey: PXEKDGHINCNGCH-KXBFYZLASA-N
• XLogP: 6.34
• TPSA: 102.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.46
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[(8S)-2-[(2,4-dichlorophenyl)methoxy]-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?

The IUPAC name of 2-[[(8S)-2-[(2,4-dichlorophenyl)methoxy]-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid (CID 171743310) is 2-[[(8S)-2-[(2,4-dichlorophenyl)methoxy]-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid.

What is the SMILES notation for 2-[[(8S)-2-[(2,4-dichlorophenyl)methoxy]-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?

The canonical SMILES for 2-[[(8S)-2-[(2,4-dichlorophenyl)methoxy]-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid is C[C@H]1c2nc(OCc3ccc(Cl)cc3Cl)c(C(F)(F)F)cc2CCN1Cc1nc2ccc(C(=O)O)nc2n1C[C@@H]1CCO1.

What is the InChIKey of 2-[[(8S)-2-[(2,4-dichlorophenyl)methoxy]-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?

The InChIKey is PXEKDGHINCNGCH-KXBFYZLASA-N. The full InChI is InChI=1S/C29H26Cl2F3N5O4/c1-15-25-16(10-20(29(32,33)34)27(37-25)43-14-17-2-3-18(30)11-21(17)31)6-8-38(15)13-24-35-22-4-5-23(28(40)41)36-26(22)39(24)12-19-7-9-42-19/h2-5,10-11,15,19H,6-9,12-14H2,1H3,(H,40,41)/t15-,19-/m0/s1.

What are the key properties of 2-[[(8S)-2-[(2,4-dichlorophenyl)methoxy]-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?

2-[[(8S)-2-[(2,4-dichlorophenyl)methoxy]-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid has a molecular weight of 636.46 g/mol, XLogP of 6.34, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(8S)-2-[(2,4-dichlorophenyl)methoxy]-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 171743310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).