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

C34H37ClN8O2 — CID 166026497

About 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[2-[2-(3-methoxyazetidin-1-yl)ethyl]indazol-5-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-[2-[2-(3-methoxyazetidin-1-yl)ethyl]indazol-5-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one (PubChem CID 166026497) has the molecular formula C34H37ClN8O2 and a molecular weight of 625.18 g/mol. Its IUPAC name is 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[2-[2-(3-methoxyazetidin-1-yl)ethyl]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-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[2-[2-(3-methoxyazetidin-1-yl)ethyl]indazol-5-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
• PubChem CID: 166026497
• Molecular Formula: C34H37ClN8O2
• Molecular Weight: 625.18 g/mol
• Exact Mass: 624.27
• IUPAC Name: 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[2-[2-(3-methoxyazetidin-1-yl)ethyl]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(CCN6CC(OC)C6)cc5c4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1
• InChI: InChI=1S/C34H37ClN8O2/c1-5-29(44)41-18-34(19-41)12-24(13-34)43-21(3)30(31-26-14-36-37-28(26)10-20(2)32(31)35)33(39-43)22-6-7-27-23(11-22)15-42(38-27)9-8-40-16-25(17-40)45-4/h5-7,10-11,14-15,24-25H,1,8-9,12-13,16-19H2,2-4H3,(H,36,37)
• InChIKey: PXMPPKILIVJONJ-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 97.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.18
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
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-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[2-[2-(3-methoxyazetidin-1-yl)ethyl]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-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[2-[2-(3-methoxyazetidin-1-yl)ethyl]indazol-5-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one (CID 166026497) is 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[2-[2-(3-methoxyazetidin-1-yl)ethyl]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-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[2-[2-(3-methoxyazetidin-1-yl)ethyl]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-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[2-[2-(3-methoxyazetidin-1-yl)ethyl]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(CCN6CC(OC)C6)cc5c4)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-[2-[2-(3-methoxyazetidin-1-yl)ethyl]indazol-5-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?

The InChIKey is PXMPPKILIVJONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37ClN8O2/c1-5-29(44)41-18-34(19-41)12-24(13-34)43-21(3)30(31-26-14-36-37-28(26)10-20(2)32(31)35)33(39-43)22-6-7-27-23(11-22)15-42(38-27)9-8-40-16-25(17-40)45-4/h5-7,10-11,14-15,24-25H,1,8-9,12-13,16-19H2,2-4H3,(H,36,37).

What are the key properties of 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[2-[2-(3-methoxyazetidin-1-yl)ethyl]indazol-5-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-[2-[2-(3-methoxyazetidin-1-yl)ethyl]indazol-5-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one has a molecular weight of 625.18 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[2-[2-(3-methoxyazetidin-1-yl)ethyl]indazol-5-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 166026497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).