3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1-methylindazol-5-yl)phenyl]-8-(2,2,2-trifluoroacetyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C32H33F3N6O3 — CID 123678001

About 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1-methylindazol-5-yl)phenyl]-8-(2,2,2-trifluoroacetyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1-methylindazol-5-yl)phenyl]-8-(2,2,2-trifluoroacetyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 123678001) has the molecular formula C32H33F3N6O3 and a molecular weight of 606.65 g/mol. Its IUPAC name is 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1-methylindazol-5-yl)phenyl]-8-(2,2,2-trifluoroacetyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

• Compound Name: 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1-methylindazol-5-yl)phenyl]-8-(2,2,2-trifluoroacetyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• PubChem CID: 123678001
• Molecular Formula: C32H33F3N6O3
• Molecular Weight: 606.65 g/mol
• Exact Mass: 606.26
• IUPAC Name: 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1-methylindazol-5-yl)phenyl]-8-(2,2,2-trifluoroacetyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• SMILES: Cn1ncc2cc(-c3ccc(C4=NC5(CCN(C(=O)C(F)(F)F)CC5)C(=O)N4CC4CCN(C(=O)C5CC5)C4)cc3)ccc21
• InChI: InChI=1S/C32H33F3N6O3/c1-38-26-9-8-24(16-25(26)17-36-38)21-2-4-22(5-3-21)27-37-31(11-14-39(15-12-31)30(44)32(33,34)35)29(43)41(27)19-20-10-13-40(18-20)28(42)23-6-7-23/h2-5,8-9,16-17,20,23H,6-7,10-15,18-19H2,1H3
• InChIKey: ZAFFOCTTWQFBDB-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 91.11 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.65
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1-methylindazol-5-yl)phenyl]-8-(2,2,2-trifluoroacetyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The IUPAC name of 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1-methylindazol-5-yl)phenyl]-8-(2,2,2-trifluoroacetyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 123678001) is 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1-methylindazol-5-yl)phenyl]-8-(2,2,2-trifluoroacetyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

What is the SMILES notation for 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1-methylindazol-5-yl)phenyl]-8-(2,2,2-trifluoroacetyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The canonical SMILES for 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1-methylindazol-5-yl)phenyl]-8-(2,2,2-trifluoroacetyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one is Cn1ncc2cc(-c3ccc(C4=NC5(CCN(C(=O)C(F)(F)F)CC5)C(=O)N4CC4CCN(C(=O)C5CC5)C4)cc3)ccc21.

What is the InChIKey of 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1-methylindazol-5-yl)phenyl]-8-(2,2,2-trifluoroacetyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The InChIKey is ZAFFOCTTWQFBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N6O3/c1-38-26-9-8-24(16-25(26)17-36-38)21-2-4-22(5-3-21)27-37-31(11-14-39(15-12-31)30(44)32(33,34)35)29(43)41(27)19-20-10-13-40(18-20)28(42)23-6-7-23/h2-5,8-9,16-17,20,23H,6-7,10-15,18-19H2,1H3.

What are the key properties of 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1-methylindazol-5-yl)phenyl]-8-(2,2,2-trifluoroacetyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1-methylindazol-5-yl)phenyl]-8-(2,2,2-trifluoroacetyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 606.65 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1-methylindazol-5-yl)phenyl]-8-(2,2,2-trifluoroacetyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 123678001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).