1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(1H-indazol-6-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one

C28H26ClN7O — CID 166026486

About 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(1H-indazol-6-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one

1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(1H-indazol-6-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one (PubChem CID 166026486) has the molecular formula C28H26ClN7O and a molecular weight of 512.02 g/mol. Its IUPAC name is 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(1H-indazol-6-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(1H-indazol-6-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
• PubChem CID: 166026486
• Molecular Formula: C28H26ClN7O
• Molecular Weight: 512.02 g/mol
• Exact Mass: 511.19
• IUPAC Name: 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(1H-indazol-6-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC2(CC(n3nc(-c4ccc5cn[nH]c5c4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1
• InChI: InChI=1S/C28H26ClN7O/c1-4-23(37)35-13-28(14-35)9-19(10-28)36-16(3)24(25-20-12-31-33-22(20)7-15(2)26(25)29)27(34-36)17-5-6-18-11-30-32-21(18)8-17/h4-8,11-12,19H,1,9-10,13-14H2,2-3H3,(H,30,32)(H,31,33)
• InChIKey: AVMXYMIEZNSWPU-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 95.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.02
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(1H-indazol-6-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?

The IUPAC name of 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(1H-indazol-6-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one (CID 166026486) is 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(1H-indazol-6-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(1H-indazol-6-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?

The canonical SMILES for 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(1H-indazol-6-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CC(n3nc(-c4ccc5cn[nH]c5c4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1.

What is the InChIKey of 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(1H-indazol-6-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?

The InChIKey is AVMXYMIEZNSWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN7O/c1-4-23(37)35-13-28(14-35)9-19(10-28)36-16(3)24(25-20-12-31-33-22(20)7-15(2)26(25)29)27(34-36)17-5-6-18-11-30-32-21(18)8-17/h4-8,11-12,19H,1,9-10,13-14H2,2-3H3,(H,30,32)(H,31,33).

What are the key properties of 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(1H-indazol-6-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?

1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(1H-indazol-6-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one has a molecular weight of 512.02 g/mol, XLogP of 5.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(1H-indazol-6-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 166026486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).