1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluoro-2-pyridinyl]-3-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-5-yl]urea

C22H18F4N8O2 — CID 162365006

About 1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluoro-2-pyridinyl]-3-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-5-yl]urea

1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluoro-2-pyridinyl]-3-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-5-yl]urea (PubChem CID 162365006) has the molecular formula C22H18F4N8O2 and a molecular weight of 502.43 g/mol. Its IUPAC name is 1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluoro-2-pyridinyl]-3-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluoro-2-pyridinyl]-3-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-5-yl]urea
• PubChem CID: 162365006
• Molecular Formula: C22H18F4N8O2
• Molecular Weight: 502.43 g/mol
• Exact Mass: 502.15
• IUPAC Name: 1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluoro-2-pyridinyl]-3-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-5-yl]urea
• SMILES: Nc1ncnc2c1c(-c1cnc(NC(=O)Nc3cc(C4(C(F)(F)F)CC4)no3)c(F)c1)cn2C1CC1
• InChI: InChI=1S/C22H18F4N8O2/c23-13-5-10(12-8-34(11-1-2-11)19-16(12)17(27)29-9-30-19)7-28-18(13)32-20(35)31-15-6-14(33-36-15)21(3-4-21)22(24,25)26/h5-9,11H,1-4H2,(H2,27,29,30)(H2,28,31,32,35)
• InChIKey: WLBDYZMPYUJLBV-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 136.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.43
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluoro-2-pyridinyl]-3-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-5-yl]urea?

The IUPAC name of 1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluoro-2-pyridinyl]-3-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-5-yl]urea (CID 162365006) is 1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluoro-2-pyridinyl]-3-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-5-yl]urea.

What is the SMILES notation for 1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluoro-2-pyridinyl]-3-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-5-yl]urea?

The canonical SMILES for 1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluoro-2-pyridinyl]-3-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-5-yl]urea is Nc1ncnc2c1c(-c1cnc(NC(=O)Nc3cc(C4(C(F)(F)F)CC4)no3)c(F)c1)cn2C1CC1.

What is the InChIKey of 1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluoro-2-pyridinyl]-3-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-5-yl]urea?

The InChIKey is WLBDYZMPYUJLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4N8O2/c23-13-5-10(12-8-34(11-1-2-11)19-16(12)17(27)29-9-30-19)7-28-18(13)32-20(35)31-15-6-14(33-36-15)21(3-4-21)22(24,25)26/h5-9,11H,1-4H2,(H2,27,29,30)(H2,28,31,32,35).

What are the key properties of 1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluoro-2-pyridinyl]-3-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-5-yl]urea?

1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluoro-2-pyridinyl]-3-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-5-yl]urea has a molecular weight of 502.43 g/mol, XLogP of 4.78, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluoro-2-pyridinyl]-3-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-5-yl]urea is sourced from PubChem (CID 162365006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).