N-ethyl-4-[4-[1-(4-fluoro-2,6-dimethylphenyl)ethoxy]-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

C27H31FN4O4S — CID 167433967

About N-ethyl-4-[4-[1-(4-fluoro-2,6-dimethylphenyl)ethoxy]-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

N-ethyl-4-[4-[1-(4-fluoro-2,6-dimethylphenyl)ethoxy]-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (PubChem CID 167433967) has the molecular formula C27H31FN4O4S and a molecular weight of 526.63 g/mol. Its IUPAC name is N-ethyl-4-[4-[1-(4-fluoro-2,6-dimethylphenyl)ethoxy]-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-ethyl-4-[4-[1-(4-fluoro-2,6-dimethylphenyl)ethoxy]-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
• PubChem CID: 167433967
• Molecular Formula: C27H31FN4O4S
• Molecular Weight: 526.63 g/mol
• Exact Mass: 526.21
• IUPAC Name: N-ethyl-4-[4-[1-(4-fluoro-2,6-dimethylphenyl)ethoxy]-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
• SMILES: CCNC(=O)c1cc2c(-c3sc(C(C)(C)O)nc3OC(C)c3c(C)cc(F)cc3C)cn(C)c(=O)c2[nH]1
• InChI: InChI=1S/C27H31FN4O4S/c1-8-29-23(33)19-11-17-18(12-32(7)25(34)21(17)30-19)22-24(31-26(37-22)27(5,6)35)36-15(4)20-13(2)9-16(28)10-14(20)3/h9-12,15,30,35H,8H2,1-7H3,(H,29,33)
• InChIKey: SYELHZUXGVOYME-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 109.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.63
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[4-[1-(4-fluoro-2,6-dimethylphenyl)ethoxy]-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?

The IUPAC name of N-ethyl-4-[4-[1-(4-fluoro-2,6-dimethylphenyl)ethoxy]-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (CID 167433967) is N-ethyl-4-[4-[1-(4-fluoro-2,6-dimethylphenyl)ethoxy]-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

What is the SMILES notation for N-ethyl-4-[4-[1-(4-fluoro-2,6-dimethylphenyl)ethoxy]-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?

The canonical SMILES for N-ethyl-4-[4-[1-(4-fluoro-2,6-dimethylphenyl)ethoxy]-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is CCNC(=O)c1cc2c(-c3sc(C(C)(C)O)nc3OC(C)c3c(C)cc(F)cc3C)cn(C)c(=O)c2[nH]1.

What is the InChIKey of N-ethyl-4-[4-[1-(4-fluoro-2,6-dimethylphenyl)ethoxy]-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?

The InChIKey is SYELHZUXGVOYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O4S/c1-8-29-23(33)19-11-17-18(12-32(7)25(34)21(17)30-19)22-24(31-26(37-22)27(5,6)35)36-15(4)20-13(2)9-16(28)10-14(20)3/h9-12,15,30,35H,8H2,1-7H3,(H,29,33).

What are the key properties of N-ethyl-4-[4-[1-(4-fluoro-2,6-dimethylphenyl)ethoxy]-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?

N-ethyl-4-[4-[1-(4-fluoro-2,6-dimethylphenyl)ethoxy]-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide has a molecular weight of 526.63 g/mol, XLogP of 4.86, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-4-[4-[1-(4-fluoro-2,6-dimethylphenyl)ethoxy]-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 167433967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).