6-[[4-[4-[(2-heptan-4-ylpyrrol-2-yl)-(4-propan-2-ylphenyl)methyl]phenyl]-1,3-thiazol-2-yl]methoxy]pyridine-3-carboxylic acid

C37H41N3O3S — CID 91164982

About 6-[[4-[4-[(2-heptan-4-ylpyrrol-2-yl)-(4-propan-2-ylphenyl)methyl]phenyl]-1,3-thiazol-2-yl]methoxy]pyridine-3-carboxylic acid

6-[[4-[4-[(2-heptan-4-ylpyrrol-2-yl)-(4-propan-2-ylphenyl)methyl]phenyl]-1,3-thiazol-2-yl]methoxy]pyridine-3-carboxylic acid (PubChem CID 91164982) has the molecular formula C37H41N3O3S and a molecular weight of 607.82 g/mol. Its IUPAC name is 6-[[4-[4-[(2-heptan-4-ylpyrrol-2-yl)-(4-propan-2-ylphenyl)methyl]phenyl]-1,3-thiazol-2-yl]methoxy]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[4-[4-[(2-heptan-4-ylpyrrol-2-yl)-(4-propan-2-ylphenyl)methyl]phenyl]-1,3-thiazol-2-yl]methoxy]pyridine-3-carboxylic acid
• PubChem CID: 91164982
• Molecular Formula: C37H41N3O3S
• Molecular Weight: 607.82 g/mol
• Exact Mass: 607.29
• IUPAC Name: 6-[[4-[4-[(2-heptan-4-ylpyrrol-2-yl)-(4-propan-2-ylphenyl)methyl]phenyl]-1,3-thiazol-2-yl]methoxy]pyridine-3-carboxylic acid
• SMILES: CCCC(CCC)C1(C(c2ccc(-c3csc(COc4ccc(C(=O)O)cn4)n3)cc2)c2ccc(C(C)C)cc2)C=CC=N1
• InChI: InChI=1S/C37H41N3O3S/c1-5-8-31(9-6-2)37(20-7-21-39-37)35(28-14-10-26(11-15-28)25(3)4)29-16-12-27(13-17-29)32-24-44-34(40-32)23-43-33-19-18-30(22-38-33)36(41)42/h7,10-22,24-25,31,35H,5-6,8-9,23H2,1-4H3,(H,41,42)
• InChIKey: QIZQCEMREOOVGK-UHFFFAOYSA-N
• XLogP: 9.33
• TPSA: 84.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.82
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[4-[(2-heptan-4-ylpyrrol-2-yl)-(4-propan-2-ylphenyl)methyl]phenyl]-1,3-thiazol-2-yl]methoxy]pyridine-3-carboxylic acid?

The IUPAC name of 6-[[4-[4-[(2-heptan-4-ylpyrrol-2-yl)-(4-propan-2-ylphenyl)methyl]phenyl]-1,3-thiazol-2-yl]methoxy]pyridine-3-carboxylic acid (CID 91164982) is 6-[[4-[4-[(2-heptan-4-ylpyrrol-2-yl)-(4-propan-2-ylphenyl)methyl]phenyl]-1,3-thiazol-2-yl]methoxy]pyridine-3-carboxylic acid.

What is the SMILES notation for 6-[[4-[4-[(2-heptan-4-ylpyrrol-2-yl)-(4-propan-2-ylphenyl)methyl]phenyl]-1,3-thiazol-2-yl]methoxy]pyridine-3-carboxylic acid?

The canonical SMILES for 6-[[4-[4-[(2-heptan-4-ylpyrrol-2-yl)-(4-propan-2-ylphenyl)methyl]phenyl]-1,3-thiazol-2-yl]methoxy]pyridine-3-carboxylic acid is CCCC(CCC)C1(C(c2ccc(-c3csc(COc4ccc(C(=O)O)cn4)n3)cc2)c2ccc(C(C)C)cc2)C=CC=N1.

What is the InChIKey of 6-[[4-[4-[(2-heptan-4-ylpyrrol-2-yl)-(4-propan-2-ylphenyl)methyl]phenyl]-1,3-thiazol-2-yl]methoxy]pyridine-3-carboxylic acid?

The InChIKey is QIZQCEMREOOVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N3O3S/c1-5-8-31(9-6-2)37(20-7-21-39-37)35(28-14-10-26(11-15-28)25(3)4)29-16-12-27(13-17-29)32-24-44-34(40-32)23-43-33-19-18-30(22-38-33)36(41)42/h7,10-22,24-25,31,35H,5-6,8-9,23H2,1-4H3,(H,41,42).

What are the key properties of 6-[[4-[4-[(2-heptan-4-ylpyrrol-2-yl)-(4-propan-2-ylphenyl)methyl]phenyl]-1,3-thiazol-2-yl]methoxy]pyridine-3-carboxylic acid?

6-[[4-[4-[(2-heptan-4-ylpyrrol-2-yl)-(4-propan-2-ylphenyl)methyl]phenyl]-1,3-thiazol-2-yl]methoxy]pyridine-3-carboxylic acid has a molecular weight of 607.82 g/mol, XLogP of 9.33, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[4-[(2-heptan-4-ylpyrrol-2-yl)-(4-propan-2-ylphenyl)methyl]phenyl]-1,3-thiazol-2-yl]methoxy]pyridine-3-carboxylic acid is sourced from PubChem (CID 91164982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).