6-ethyl-N-[3-fluoro-4-[[5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-1,2-dimethyl-4-oxoquinoline-3-carboxamide

C30H26FN7O3 — CID 126619279

About 6-ethyl-N-[3-fluoro-4-[[5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-1,2-dimethyl-4-oxoquinoline-3-carboxamide

6-ethyl-N-[3-fluoro-4-[[5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-1,2-dimethyl-4-oxoquinoline-3-carboxamide (PubChem CID 126619279) has the molecular formula C30H26FN7O3 and a molecular weight of 551.58 g/mol. Its IUPAC name is 6-ethyl-N-[3-fluoro-4-[[5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-1,2-dimethyl-4-oxoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 6-ethyl-N-[3-fluoro-4-[[5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-1,2-dimethyl-4-oxoquinoline-3-carboxamide
• PubChem CID: 126619279
• Molecular Formula: C30H26FN7O3
• Molecular Weight: 551.58 g/mol
• Exact Mass: 551.21
• IUPAC Name: 6-ethyl-N-[3-fluoro-4-[[5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-1,2-dimethyl-4-oxoquinoline-3-carboxamide
• SMILES: CCc1ccc2c(c1)c(=O)c(C(=O)Nc1ccc(Oc3ncnc4[nH]cc(-c5cnn(C)c5)c34)c(F)c1)c(C)n2C
• InChI: InChI=1S/C30H26FN7O3/c1-5-17-6-8-23-20(10-17)27(39)25(16(2)38(23)4)29(40)36-19-7-9-24(22(31)11-19)41-30-26-21(18-12-35-37(3)14-18)13-32-28(26)33-15-34-30/h6-15H,5H2,1-4H3,(H,36,40)(H,32,33,34)
• InChIKey: QJRLLVCQVYMPKE-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 119.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.58
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-N-[3-fluoro-4-[[5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-1,2-dimethyl-4-oxoquinoline-3-carboxamide?

The IUPAC name of 6-ethyl-N-[3-fluoro-4-[[5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-1,2-dimethyl-4-oxoquinoline-3-carboxamide (CID 126619279) is 6-ethyl-N-[3-fluoro-4-[[5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-1,2-dimethyl-4-oxoquinoline-3-carboxamide.

What is the SMILES notation for 6-ethyl-N-[3-fluoro-4-[[5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-1,2-dimethyl-4-oxoquinoline-3-carboxamide?

The canonical SMILES for 6-ethyl-N-[3-fluoro-4-[[5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-1,2-dimethyl-4-oxoquinoline-3-carboxamide is CCc1ccc2c(c1)c(=O)c(C(=O)Nc1ccc(Oc3ncnc4[nH]cc(-c5cnn(C)c5)c34)c(F)c1)c(C)n2C.

What is the InChIKey of 6-ethyl-N-[3-fluoro-4-[[5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-1,2-dimethyl-4-oxoquinoline-3-carboxamide?

The InChIKey is QJRLLVCQVYMPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN7O3/c1-5-17-6-8-23-20(10-17)27(39)25(16(2)38(23)4)29(40)36-19-7-9-24(22(31)11-19)41-30-26-21(18-12-35-37(3)14-18)13-32-28(26)33-15-34-30/h6-15H,5H2,1-4H3,(H,36,40)(H,32,33,34).

What are the key properties of 6-ethyl-N-[3-fluoro-4-[[5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-1,2-dimethyl-4-oxoquinoline-3-carboxamide?

6-ethyl-N-[3-fluoro-4-[[5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-1,2-dimethyl-4-oxoquinoline-3-carboxamide has a molecular weight of 551.58 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-ethyl-N-[3-fluoro-4-[[5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-1,2-dimethyl-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 126619279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).