1-[[7-[[3-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid

C26H24ClF4NO5 — CID 58438835

About 1-[[7-[[3-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid

1-[[7-[[3-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid (PubChem CID 58438835) has the molecular formula C26H24ClF4NO5 and a molecular weight of 541.93 g/mol. Its IUPAC name is 1-[[7-[[3-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[7-[[3-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
• PubChem CID: 58438835
• Molecular Formula: C26H24ClF4NO5
• Molecular Weight: 541.93 g/mol
• Exact Mass: 541.13
• IUPAC Name: 1-[[7-[[3-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
• SMILES: C[C@H](Oc1ccc(COc2cc(F)c3c(c2)OCC(CN2CCC=C(C(=O)O)C2)=C3)cc1Cl)C(F)(F)F
• InChI: InChI=1S/C26H24ClF4NO5/c1-15(26(29,30)31)37-23-5-4-16(8-21(23)27)13-35-19-9-22(28)20-7-17(14-36-24(20)10-19)11-32-6-2-3-18(12-32)25(33)34/h3-5,7-10,15H,2,6,11-14H2,1H3,(H,33,34)/t15-/m0/s1
• InChIKey: PYRPQLSEPUAXFL-HNNXBMFYSA-N
• XLogP: 5.88
• TPSA: 68.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.93
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[[7-[[3-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid?

The IUPAC name of 1-[[7-[[3-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid (CID 58438835) is 1-[[7-[[3-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid.

What is the SMILES notation for 1-[[7-[[3-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid?

The canonical SMILES for 1-[[7-[[3-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid is C[C@H](Oc1ccc(COc2cc(F)c3c(c2)OCC(CN2CCC=C(C(=O)O)C2)=C3)cc1Cl)C(F)(F)F.

What is the InChIKey of 1-[[7-[[3-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid?

The InChIKey is PYRPQLSEPUAXFL-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H24ClF4NO5/c1-15(26(29,30)31)37-23-5-4-16(8-21(23)27)13-35-19-9-22(28)20-7-17(14-36-24(20)10-19)11-32-6-2-3-18(12-32)25(33)34/h3-5,7-10,15H,2,6,11-14H2,1H3,(H,33,34)/t15-/m0/s1.

What are the key properties of 1-[[7-[[3-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid?

1-[[7-[[3-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid has a molecular weight of 541.93 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[7-[[3-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 58438835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).