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

C31H33ClN6O3S — CID 166026466

About 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]-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-[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one (PubChem CID 166026466) has the molecular formula C31H33ClN6O3S and a molecular weight of 605.16 g/mol. Its IUPAC name is 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]-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-[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
• PubChem CID: 166026466
• Molecular Formula: C31H33ClN6O3S
• Molecular Weight: 605.16 g/mol
• Exact Mass: 604.20
• IUPAC Name: 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC2(CC(n3nc(-c4ccc(CN5CCCS5(=O)=O)cc4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1
• InChI: InChI=1S/C31H33ClN6O3S/c1-4-26(39)36-17-31(18-36)13-23(14-31)38-20(3)27(28-24-15-33-34-25(24)12-19(2)29(28)32)30(35-38)22-8-6-21(7-9-22)16-37-10-5-11-42(37,40)41/h4,6-9,12,15,23H,1,5,10-11,13-14,16-18H2,2-3H3,(H,33,34)
• InChIKey: RVEPMDFWSBYXSJ-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 104.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.16
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]-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-[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one (CID 166026466) is 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]-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-[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]-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-[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CC(n3nc(-c4ccc(CN5CCCS5(=O)=O)cc4)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-[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?

The InChIKey is RVEPMDFWSBYXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN6O3S/c1-4-26(39)36-17-31(18-36)13-23(14-31)38-20(3)27(28-24-15-33-34-25(24)12-19(2)29(28)32)30(35-38)22-8-6-21(7-9-22)16-37-10-5-11-42(37,40)41/h4,6-9,12,15,23H,1,5,10-11,13-14,16-18H2,2-3H3,(H,33,34).

What are the key properties of 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]-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-[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one has a molecular weight of 605.16 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 166026466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).