N-cyclopropyl-4-[3-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxy-2-methylpropyl)thiophen-2-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

C28H30FN3O4S — CID 167432804

About N-cyclopropyl-4-[3-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxy-2-methylpropyl)thiophen-2-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

N-cyclopropyl-4-[3-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxy-2-methylpropyl)thiophen-2-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (PubChem CID 167432804) has the molecular formula C28H30FN3O4S and a molecular weight of 523.63 g/mol. Its IUPAC name is N-cyclopropyl-4-[3-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxy-2-methylpropyl)thiophen-2-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-cyclopropyl-4-[3-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxy-2-methylpropyl)thiophen-2-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
• PubChem CID: 167432804
• Molecular Formula: C28H30FN3O4S
• Molecular Weight: 523.63 g/mol
• Exact Mass: 523.19
• IUPAC Name: N-cyclopropyl-4-[3-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxy-2-methylpropyl)thiophen-2-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
• SMILES: Cc1cc(F)cc(C)c1Oc1cc(CC(C)(C)O)sc1-c1cn(C)c(=O)c2[nH]c(C(=O)NC3CC3)cc12
• InChI: InChI=1S/C28H30FN3O4S/c1-14-8-16(29)9-15(2)24(14)36-22-10-18(12-28(3,4)35)37-25(22)20-13-32(5)27(34)23-19(20)11-21(31-23)26(33)30-17-6-7-17/h8-11,13,17,31,35H,6-7,12H2,1-5H3,(H,30,33)
• InChIKey: QXOOCHKAVUHSLV-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 96.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.63
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[3-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxy-2-methylpropyl)thiophen-2-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?

The IUPAC name of N-cyclopropyl-4-[3-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxy-2-methylpropyl)thiophen-2-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (CID 167432804) is N-cyclopropyl-4-[3-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxy-2-methylpropyl)thiophen-2-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

What is the SMILES notation for N-cyclopropyl-4-[3-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxy-2-methylpropyl)thiophen-2-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?

The canonical SMILES for N-cyclopropyl-4-[3-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxy-2-methylpropyl)thiophen-2-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is Cc1cc(F)cc(C)c1Oc1cc(CC(C)(C)O)sc1-c1cn(C)c(=O)c2[nH]c(C(=O)NC3CC3)cc12.

What is the InChIKey of N-cyclopropyl-4-[3-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxy-2-methylpropyl)thiophen-2-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?

The InChIKey is QXOOCHKAVUHSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O4S/c1-14-8-16(29)9-15(2)24(14)36-22-10-18(12-28(3,4)35)37-25(22)20-13-32(5)27(34)23-19(20)11-21(31-23)26(33)30-17-6-7-17/h8-11,13,17,31,35H,6-7,12H2,1-5H3,(H,30,33).

What are the key properties of N-cyclopropyl-4-[3-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxy-2-methylpropyl)thiophen-2-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?

N-cyclopropyl-4-[3-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxy-2-methylpropyl)thiophen-2-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide has a molecular weight of 523.63 g/mol, XLogP of 5.35, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-4-[3-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxy-2-methylpropyl)thiophen-2-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 167432804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).