tert-butyl 2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methoxypyrrolo[2,3-b]pyridin-3-yl]acetate

C28H32F3N3O4 — CID 123721947

About tert-butyl 2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methoxypyrrolo[2,3-b]pyridin-3-yl]acetate

tert-butyl 2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methoxypyrrolo[2,3-b]pyridin-3-yl]acetate (PubChem CID 123721947) has the molecular formula C28H32F3N3O4 and a molecular weight of 531.58 g/mol. Its IUPAC name is tert-butyl 2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methoxypyrrolo[2,3-b]pyridin-3-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methoxypyrrolo[2,3-b]pyridin-3-yl]acetate
• PubChem CID: 123721947
• Molecular Formula: C28H32F3N3O4
• Molecular Weight: 531.58 g/mol
• Exact Mass: 531.23
• IUPAC Name: tert-butyl 2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methoxypyrrolo[2,3-b]pyridin-3-yl]acetate
• SMILES: CCN(Cc1cc(C(F)(F)F)ccc1-n1cc(CC(=O)OC(C)(C)C)c2ccc(OC)nc21)C(=O)C1CC1
• InChI: InChI=1S/C28H32F3N3O4/c1-6-33(26(36)17-7-8-17)15-19-13-20(28(29,30)31)9-11-22(19)34-16-18(14-24(35)38-27(2,3)4)21-10-12-23(37-5)32-25(21)34/h9-13,16-17H,6-8,14-15H2,1-5H3
• InChIKey: RVGUFFSUMKBCCT-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 73.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.58
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methoxypyrrolo[2,3-b]pyridin-3-yl]acetate?

The IUPAC name of tert-butyl 2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methoxypyrrolo[2,3-b]pyridin-3-yl]acetate (CID 123721947) is tert-butyl 2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methoxypyrrolo[2,3-b]pyridin-3-yl]acetate.

What is the SMILES notation for tert-butyl 2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methoxypyrrolo[2,3-b]pyridin-3-yl]acetate?

The canonical SMILES for tert-butyl 2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methoxypyrrolo[2,3-b]pyridin-3-yl]acetate is CCN(Cc1cc(C(F)(F)F)ccc1-n1cc(CC(=O)OC(C)(C)C)c2ccc(OC)nc21)C(=O)C1CC1.

What is the InChIKey of tert-butyl 2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methoxypyrrolo[2,3-b]pyridin-3-yl]acetate?

The InChIKey is RVGUFFSUMKBCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N3O4/c1-6-33(26(36)17-7-8-17)15-19-13-20(28(29,30)31)9-11-22(19)34-16-18(14-24(35)38-27(2,3)4)21-10-12-23(37-5)32-25(21)34/h9-13,16-17H,6-8,14-15H2,1-5H3.

What are the key properties of tert-butyl 2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methoxypyrrolo[2,3-b]pyridin-3-yl]acetate?

tert-butyl 2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methoxypyrrolo[2,3-b]pyridin-3-yl]acetate has a molecular weight of 531.58 g/mol, XLogP of 5.70, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methoxypyrrolo[2,3-b]pyridin-3-yl]acetate is sourced from PubChem (CID 123721947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).