carbon dioxide;6-ethylspiro[3.3]heptan-2-amine;ethyl 2-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate;methane;4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid

C53H58F6N6O7 — CID 167579841

About carbon dioxide;6-ethylspiro[3.3]heptan-2-amine;ethyl 2-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate;methane;4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid

carbon dioxide;6-ethylspiro[3.3]heptan-2-amine;ethyl 2-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate;methane;4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid (PubChem CID 167579841) has the molecular formula C53H58F6N6O7 and a molecular weight of 1005.07 g/mol. Its IUPAC name is carbon dioxide;6-ethylspiro[3.3]heptan-2-amine;ethyl 2-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate;methane;4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: carbon dioxide;6-ethylspiro[3.3]heptan-2-amine;ethyl 2-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate;methane;4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid
• PubChem CID: 167579841
• Molecular Formula: C53H58F6N6O7
• Molecular Weight: 1005.07 g/mol
• Exact Mass: 1004.43
• IUPAC Name: carbon dioxide;6-ethylspiro[3.3]heptan-2-amine;ethyl 2-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate;methane;4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid
• SMILES: C.CCC1CC2(CC(N)C2)C1.CCOC(=O)C1CC2(CC(NC(=O)c3cnn4cccc(Cc5cccc(C(F)(F)F)c5)c34)C2)C1.O=C(O)c1cnn2cccc(Cc3cccc(C(F)(F)F)c3)c12.O=C=O
• InChI: InChI=1S/C26H26F3N3O3.C16H11F3N2O2.C9H17N.CO2.CH4/c1-2-35-24(34)18-11-25(12-18)13-20(14-25)31-23(33)21-15-30-32-8-4-6-17(22(21)32)9-16-5-3-7-19(10-16)26(27,28)29;17-16(18,19)12-5-1-3-10(8-12)7-11-4-2-6-21-14(11)13(9-20-21)15(22)23;1-2-7-3-9(4-7)5-8(10)6-9;2-1-3;/h3-8,10,15,18,20H,2,9,11-14H2,1H3,(H,31,33);1-6,8-9H,7H2,(H,22,23);7-8H,2-6,10H2,1H3;;1H4
• InChIKey: HAMZAELYEOQSSI-UHFFFAOYSA-N
• XLogP: 10.40
• TPSA: 187.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1005.07
LogP ≤ 5	10.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;6-ethylspiro[3.3]heptan-2-amine;ethyl 2-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate;methane;4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid?

The IUPAC name of carbon dioxide;6-ethylspiro[3.3]heptan-2-amine;ethyl 2-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate;methane;4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid (CID 167579841) is carbon dioxide;6-ethylspiro[3.3]heptan-2-amine;ethyl 2-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate;methane;4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid.

What is the SMILES notation for carbon dioxide;6-ethylspiro[3.3]heptan-2-amine;ethyl 2-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate;methane;4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid?

The canonical SMILES for carbon dioxide;6-ethylspiro[3.3]heptan-2-amine;ethyl 2-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate;methane;4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid is C.CCC1CC2(CC(N)C2)C1.CCOC(=O)C1CC2(CC(NC(=O)c3cnn4cccc(Cc5cccc(C(F)(F)F)c5)c34)C2)C1.O=C(O)c1cnn2cccc(Cc3cccc(C(F)(F)F)c3)c12.O=C=O.

What is the InChIKey of carbon dioxide;6-ethylspiro[3.3]heptan-2-amine;ethyl 2-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate;methane;4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid?

The InChIKey is HAMZAELYEOQSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O3.C16H11F3N2O2.C9H17N.CO2.CH4/c1-2-35-24(34)18-11-25(12-18)13-20(14-25)31-23(33)21-15-30-32-8-4-6-17(22(21)32)9-16-5-3-7-19(10-16)26(27,28)29;17-16(18,19)12-5-1-3-10(8-12)7-11-4-2-6-21-14(11)13(9-20-21)15(22)23;1-2-7-3-9(4-7)5-8(10)6-9;2-1-3;/h3-8,10,15,18,20H,2,9,11-14H2,1H3,(H,31,33);1-6,8-9H,7H2,(H,22,23);7-8H,2-6,10H2,1H3;;1H4.

What are the key properties of carbon dioxide;6-ethylspiro[3.3]heptan-2-amine;ethyl 2-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate;methane;4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid?

carbon dioxide;6-ethylspiro[3.3]heptan-2-amine;ethyl 2-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate;methane;4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid has a molecular weight of 1005.07 g/mol, XLogP of 10.40, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;6-ethylspiro[3.3]heptan-2-amine;ethyl 2-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate;methane;4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid is sourced from PubChem (CID 167579841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).