5-tert-butyl-N-[[2-fluoro-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,2-oxazole-3-carboxamide

C25H24FN7O2 — CID 74220643

About 5-tert-butyl-N-[[2-fluoro-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,2-oxazole-3-carboxamide

5-tert-butyl-N-[[2-fluoro-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,2-oxazole-3-carboxamide (PubChem CID 74220643) has the molecular formula C25H24FN7O2 and a molecular weight of 473.51 g/mol. Its IUPAC name is 5-tert-butyl-N-[[2-fluoro-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-tert-butyl-N-[[2-fluoro-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,2-oxazole-3-carboxamide
• PubChem CID: 74220643
• Molecular Formula: C25H24FN7O2
• Molecular Weight: 473.51 g/mol
• Exact Mass: 473.20
• IUPAC Name: 5-tert-butyl-N-[[2-fluoro-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,2-oxazole-3-carboxamide
• SMILES: Cn1cc(-c2cc3c(-c4ccc(CNC(=O)c5cc(C(C)(C)C)on5)c(F)c4)ncnc3[nH]2)cn1
• InChI: InChI=1S/C25H24FN7O2/c1-25(2,3)21-9-20(32-35-21)24(34)27-10-15-6-5-14(7-18(15)26)22-17-8-19(16-11-30-33(4)12-16)31-23(17)29-13-28-22/h5-9,11-13H,10H2,1-4H3,(H,27,34)(H,28,29,31)
• InChIKey: VCIVZQDZXFHOSB-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 114.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.51
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[[2-fluoro-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,2-oxazole-3-carboxamide?

The IUPAC name of 5-tert-butyl-N-[[2-fluoro-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,2-oxazole-3-carboxamide (CID 74220643) is 5-tert-butyl-N-[[2-fluoro-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,2-oxazole-3-carboxamide.

What is the SMILES notation for 5-tert-butyl-N-[[2-fluoro-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,2-oxazole-3-carboxamide?

The canonical SMILES for 5-tert-butyl-N-[[2-fluoro-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,2-oxazole-3-carboxamide is Cn1cc(-c2cc3c(-c4ccc(CNC(=O)c5cc(C(C)(C)C)on5)c(F)c4)ncnc3[nH]2)cn1.

What is the InChIKey of 5-tert-butyl-N-[[2-fluoro-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,2-oxazole-3-carboxamide?

The InChIKey is VCIVZQDZXFHOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN7O2/c1-25(2,3)21-9-20(32-35-21)24(34)27-10-15-6-5-14(7-18(15)26)22-17-8-19(16-11-30-33(4)12-16)31-23(17)29-13-28-22/h5-9,11-13H,10H2,1-4H3,(H,27,34)(H,28,29,31).

What are the key properties of 5-tert-butyl-N-[[2-fluoro-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,2-oxazole-3-carboxamide?

5-tert-butyl-N-[[2-fluoro-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,2-oxazole-3-carboxamide has a molecular weight of 473.51 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-N-[[2-fluoro-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 74220643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).