1-[1-[[2-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid

C27H34F3N5O3 — CID 135383761

About 1-[1-[[2-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid

1-[1-[[2-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid (PubChem CID 135383761) has the molecular formula C27H34F3N5O3 and a molecular weight of 533.60 g/mol. Its IUPAC name is 1-[1-[[2-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[1-[[2-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid
• PubChem CID: 135383761
• Molecular Formula: C27H34F3N5O3
• Molecular Weight: 533.60 g/mol
• Exact Mass: 533.26
• IUPAC Name: 1-[1-[[2-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid
• SMILES: C[C@H]1CC[C@H](C)N1c1cc(C(F)(F)F)ccc1CN1CCCC12CCN(C(=O)n1ccc(C(=O)O)n1)CC2
• InChI: InChI=1S/C27H34F3N5O3/c1-18-4-5-19(2)35(18)23-16-21(27(28,29)30)7-6-20(23)17-33-12-3-9-26(33)10-14-32(15-11-26)25(38)34-13-8-22(31-34)24(36)37/h6-8,13,16,18-19H,3-5,9-12,14-15,17H2,1-2H3,(H,36,37)/t18-,19-/m0/s1
• InChIKey: XQGXELDPFMCDTE-OALUTQOASA-N
• XLogP: 5.08
• TPSA: 81.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.60
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[2-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid?

The IUPAC name of 1-[1-[[2-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid (CID 135383761) is 1-[1-[[2-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid.

What is the SMILES notation for 1-[1-[[2-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid?

The canonical SMILES for 1-[1-[[2-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid is C[C@H]1CC[C@H](C)N1c1cc(C(F)(F)F)ccc1CN1CCCC12CCN(C(=O)n1ccc(C(=O)O)n1)CC2.

What is the InChIKey of 1-[1-[[2-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid?

The InChIKey is XQGXELDPFMCDTE-OALUTQOASA-N. The full InChI is InChI=1S/C27H34F3N5O3/c1-18-4-5-19(2)35(18)23-16-21(27(28,29)30)7-6-20(23)17-33-12-3-9-26(33)10-14-32(15-11-26)25(38)34-13-8-22(31-34)24(36)37/h6-8,13,16,18-19H,3-5,9-12,14-15,17H2,1-2H3,(H,36,37)/t18-,19-/m0/s1.

What are the key properties of 1-[1-[[2-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid?

1-[1-[[2-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid has a molecular weight of 533.60 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[[2-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 135383761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).