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

C31H33ClN8O2 — CID 156501314

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

1-[6-[4-(3-amino-5-chloro-6-methyl-1H-indazol-4-yl)-3-[2-(2-methoxyethyl)indazol-5-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one (PubChem CID 156501314) has the molecular formula C31H33ClN8O2 and a molecular weight of 585.11 g/mol. Its IUPAC name is 1-[6-[4-(3-amino-5-chloro-6-methyl-1H-indazol-4-yl)-3-[2-(2-methoxyethyl)indazol-5-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[6-[4-(3-amino-5-chloro-6-methyl-1H-indazol-4-yl)-3-[2-(2-methoxyethyl)indazol-5-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
• PubChem CID: 156501314
• Molecular Formula: C31H33ClN8O2
• Molecular Weight: 585.11 g/mol
• Exact Mass: 584.24
• IUPAC Name: 1-[6-[4-(3-amino-5-chloro-6-methyl-1H-indazol-4-yl)-3-[2-(2-methoxyethyl)indazol-5-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC2(CC(n3nc(-c4ccc5nn(CCOC)cc5c4)c(-c4c(Cl)c(C)cc5[nH]nc(N)c45)c3C)C2)C1
• InChI: InChI=1S/C31H33ClN8O2/c1-5-24(41)38-15-31(16-38)12-21(13-31)40-18(3)25(27-26-23(34-35-30(26)33)10-17(2)28(27)32)29(37-40)19-6-7-22-20(11-19)14-39(36-22)8-9-42-4/h5-7,10-11,14,21H,1,8-9,12-13,15-16H2,2-4H3,(H3,33,34,35)
• InChIKey: PLBFKXIQUNKTIN-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 119.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.11
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 1-[6-[4-(3-amino-5-chloro-6-methyl-1H-indazol-4-yl)-3-[2-(2-methoxyethyl)indazol-5-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one (CID 156501314) is 1-[6-[4-(3-amino-5-chloro-6-methyl-1H-indazol-4-yl)-3-[2-(2-methoxyethyl)indazol-5-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-(3-amino-5-chloro-6-methyl-1H-indazol-4-yl)-3-[2-(2-methoxyethyl)indazol-5-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?

The canonical SMILES for 1-[6-[4-(3-amino-5-chloro-6-methyl-1H-indazol-4-yl)-3-[2-(2-methoxyethyl)indazol-5-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CC(n3nc(-c4ccc5nn(CCOC)cc5c4)c(-c4c(Cl)c(C)cc5[nH]nc(N)c45)c3C)C2)C1.

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

The InChIKey is PLBFKXIQUNKTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN8O2/c1-5-24(41)38-15-31(16-38)12-21(13-31)40-18(3)25(27-26-23(34-35-30(26)33)10-17(2)28(27)32)29(37-40)19-6-7-22-20(11-19)14-39(36-22)8-9-42-4/h5-7,10-11,14,21H,1,8-9,12-13,15-16H2,2-4H3,(H3,33,34,35).

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

1-[6-[4-(3-amino-5-chloro-6-methyl-1H-indazol-4-yl)-3-[2-(2-methoxyethyl)indazol-5-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one has a molecular weight of 585.11 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[4-(3-amino-5-chloro-6-methyl-1H-indazol-4-yl)-3-[2-(2-methoxyethyl)indazol-5-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 156501314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).