tert-butyl 6-[5-amino-4-cyano-3-(6-phenoxy-3-pyridinyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate;ethane;methane

C29H38N6O3 — CID 144571812

About tert-butyl 6-[5-amino-4-cyano-3-(6-phenoxy-3-pyridinyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate;ethane;methane

tert-butyl 6-[5-amino-4-cyano-3-(6-phenoxy-3-pyridinyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate;ethane;methane (PubChem CID 144571812) has the molecular formula C29H38N6O3 and a molecular weight of 518.66 g/mol. Its IUPAC name is tert-butyl 6-[5-amino-4-cyano-3-(6-phenoxy-3-pyridinyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate;ethane;methane.

Molecular Properties

• Compound Name: tert-butyl 6-[5-amino-4-cyano-3-(6-phenoxy-3-pyridinyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate;ethane;methane
• PubChem CID: 144571812
• Molecular Formula: C29H38N6O3
• Molecular Weight: 518.66 g/mol
• Exact Mass: 518.30
• IUPAC Name: tert-butyl 6-[5-amino-4-cyano-3-(6-phenoxy-3-pyridinyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate;ethane;methane
• SMILES: C.CC.CC(C)(C)OC(=O)N1CC2(CC(n3nc(-c4ccc(Oc5ccccc5)nc4)c(C#N)c3N)C2)C1
• InChI: InChI=1S/C26H28N6O3.C2H6.CH4/c1-25(2,3)35-24(33)31-15-26(16-31)11-18(12-26)32-23(28)20(13-27)22(30-32)17-9-10-21(29-14-17)34-19-7-5-4-6-8-19;1-2;/h4-10,14,18H,11-12,15-16,28H2,1-3H3;1-2H3;1H4
• InChIKey: FBBJXUQROBEQJG-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 119.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.66
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[5-amino-4-cyano-3-(6-phenoxy-3-pyridinyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate;ethane;methane?

The IUPAC name of tert-butyl 6-[5-amino-4-cyano-3-(6-phenoxy-3-pyridinyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate;ethane;methane (CID 144571812) is tert-butyl 6-[5-amino-4-cyano-3-(6-phenoxy-3-pyridinyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate;ethane;methane.

What is the SMILES notation for tert-butyl 6-[5-amino-4-cyano-3-(6-phenoxy-3-pyridinyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate;ethane;methane?

The canonical SMILES for tert-butyl 6-[5-amino-4-cyano-3-(6-phenoxy-3-pyridinyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate;ethane;methane is C.CC.CC(C)(C)OC(=O)N1CC2(CC(n3nc(-c4ccc(Oc5ccccc5)nc4)c(C#N)c3N)C2)C1.

What is the InChIKey of tert-butyl 6-[5-amino-4-cyano-3-(6-phenoxy-3-pyridinyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate;ethane;methane?

The InChIKey is FBBJXUQROBEQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3.C2H6.CH4/c1-25(2,3)35-24(33)31-15-26(16-31)11-18(12-26)32-23(28)20(13-27)22(30-32)17-9-10-21(29-14-17)34-19-7-5-4-6-8-19;1-2;/h4-10,14,18H,11-12,15-16,28H2,1-3H3;1-2H3;1H4.

What are the key properties of tert-butyl 6-[5-amino-4-cyano-3-(6-phenoxy-3-pyridinyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate;ethane;methane?

tert-butyl 6-[5-amino-4-cyano-3-(6-phenoxy-3-pyridinyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate;ethane;methane has a molecular weight of 518.66 g/mol, XLogP of 6.43, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[5-amino-4-cyano-3-(6-phenoxy-3-pyridinyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate;ethane;methane is sourced from PubChem (CID 144571812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).