3-[3-tert-butylsulfanyl-5-(1-pyridin-2-ylethoxy)-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolo[2,3-b]pyridin-2-yl]-2,2-dimethylpropanoic acid

C36H37F3N4O3S — CID 68511491

About 3-[3-tert-butylsulfanyl-5-(1-pyridin-2-ylethoxy)-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolo[2,3-b]pyridin-2-yl]-2,2-dimethylpropanoic acid

3-[3-tert-butylsulfanyl-5-(1-pyridin-2-ylethoxy)-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolo[2,3-b]pyridin-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 68511491) has the molecular formula C36H37F3N4O3S and a molecular weight of 662.78 g/mol. Its IUPAC name is 3-[3-tert-butylsulfanyl-5-(1-pyridin-2-ylethoxy)-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolo[2,3-b]pyridin-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[3-tert-butylsulfanyl-5-(1-pyridin-2-ylethoxy)-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolo[2,3-b]pyridin-2-yl]-2,2-dimethylpropanoic acid
• PubChem CID: 68511491
• Molecular Formula: C36H37F3N4O3S
• Molecular Weight: 662.78 g/mol
• Exact Mass: 662.25
• IUPAC Name: 3-[3-tert-butylsulfanyl-5-(1-pyridin-2-ylethoxy)-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolo[2,3-b]pyridin-2-yl]-2,2-dimethylpropanoic acid
• SMILES: CC(Oc1cnc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(-c2ccc(C(F)(F)F)cn2)cc1)c1ccccn1
• InChI: InChI=1S/C36H37F3N4O3S/c1-22(28-9-7-8-16-40-28)46-26-17-27-31(47-34(2,3)4)30(18-35(5,6)33(44)45)43(32(27)42-20-26)21-23-10-12-24(13-11-23)29-15-14-25(19-41-29)36(37,38)39/h7-17,19-20,22H,18,21H2,1-6H3,(H,44,45)
• InChIKey: VMVNZCJZXCMGKA-UHFFFAOYSA-N
• XLogP: 9.24
• TPSA: 90.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.78
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[3-tert-butylsulfanyl-5-(1-pyridin-2-ylethoxy)-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolo[2,3-b]pyridin-2-yl]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[3-tert-butylsulfanyl-5-(1-pyridin-2-ylethoxy)-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolo[2,3-b]pyridin-2-yl]-2,2-dimethylpropanoic acid (CID 68511491) is 3-[3-tert-butylsulfanyl-5-(1-pyridin-2-ylethoxy)-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolo[2,3-b]pyridin-2-yl]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[3-tert-butylsulfanyl-5-(1-pyridin-2-ylethoxy)-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolo[2,3-b]pyridin-2-yl]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[3-tert-butylsulfanyl-5-(1-pyridin-2-ylethoxy)-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolo[2,3-b]pyridin-2-yl]-2,2-dimethylpropanoic acid is CC(Oc1cnc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(-c2ccc(C(F)(F)F)cn2)cc1)c1ccccn1.

What is the InChIKey of 3-[3-tert-butylsulfanyl-5-(1-pyridin-2-ylethoxy)-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolo[2,3-b]pyridin-2-yl]-2,2-dimethylpropanoic acid?

The InChIKey is VMVNZCJZXCMGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37F3N4O3S/c1-22(28-9-7-8-16-40-28)46-26-17-27-31(47-34(2,3)4)30(18-35(5,6)33(44)45)43(32(27)42-20-26)21-23-10-12-24(13-11-23)29-15-14-25(19-41-29)36(37,38)39/h7-17,19-20,22H,18,21H2,1-6H3,(H,44,45).

What are the key properties of 3-[3-tert-butylsulfanyl-5-(1-pyridin-2-ylethoxy)-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolo[2,3-b]pyridin-2-yl]-2,2-dimethylpropanoic acid?

3-[3-tert-butylsulfanyl-5-(1-pyridin-2-ylethoxy)-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolo[2,3-b]pyridin-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 662.78 g/mol, XLogP of 9.24, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-tert-butylsulfanyl-5-(1-pyridin-2-ylethoxy)-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolo[2,3-b]pyridin-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 68511491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).