1-methyl-1-[2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea

C21H20F3N7O2 — CID 172625179

About 1-methyl-1-[2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea

1-methyl-1-[2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 172625179) has the molecular formula C21H20F3N7O2 and a molecular weight of 459.43 g/mol. Its IUPAC name is 1-methyl-1-[2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-methyl-1-[2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea
• PubChem CID: 172625179
• Molecular Formula: C21H20F3N7O2
• Molecular Weight: 459.43 g/mol
• Exact Mass: 459.16
• IUPAC Name: 1-methyl-1-[2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea
• SMILES: CN(C(=O)Nc1cncc(C(F)(F)F)c1)C1CC2(C1)CN(C(=O)c1ncnc3[nH]ccc13)C2
• InChI: InChI=1S/C21H20F3N7O2/c1-30(19(33)29-13-4-12(7-25-8-13)21(22,23)24)14-5-20(6-14)9-31(10-20)18(32)16-15-2-3-26-17(15)28-11-27-16/h2-4,7-8,11,14H,5-6,9-10H2,1H3,(H,29,33)(H,26,27,28)
• InChIKey: AZLUKRBYUIOWNN-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 107.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.43
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea?

The IUPAC name of 1-methyl-1-[2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea (CID 172625179) is 1-methyl-1-[2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea.

What is the SMILES notation for 1-methyl-1-[2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea?

The canonical SMILES for 1-methyl-1-[2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea is CN(C(=O)Nc1cncc(C(F)(F)F)c1)C1CC2(C1)CN(C(=O)c1ncnc3[nH]ccc13)C2.

What is the InChIKey of 1-methyl-1-[2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea?

The InChIKey is AZLUKRBYUIOWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N7O2/c1-30(19(33)29-13-4-12(7-25-8-13)21(22,23)24)14-5-20(6-14)9-31(10-20)18(32)16-15-2-3-26-17(15)28-11-27-16/h2-4,7-8,11,14H,5-6,9-10H2,1H3,(H,29,33)(H,26,27,28).

What are the key properties of 1-methyl-1-[2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea?

1-methyl-1-[2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea has a molecular weight of 459.43 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-1-[2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea is sourced from PubChem (CID 172625179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).