3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;[3-(trifluoromethoxy)phenyl]methanamine

C27H29F4N5O6 — CID 159960070

About 3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;[3-(trifluoromethoxy)phenyl]methanamine

3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;[3-(trifluoromethoxy)phenyl]methanamine (PubChem CID 159960070) has the molecular formula C27H29F4N5O6 and a molecular weight of 595.55 g/mol. Its IUPAC name is 3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;[3-(trifluoromethoxy)phenyl]methanamine.

Molecular Properties

• Compound Name: 3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;[3-(trifluoromethoxy)phenyl]methanamine
• PubChem CID: 159960070
• Molecular Formula: C27H29F4N5O6
• Molecular Weight: 595.55 g/mol
• Exact Mass: 595.21
• IUPAC Name: 3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;[3-(trifluoromethoxy)phenyl]methanamine
• SMILES: COC(=O)C12CCC(CNC(=O)c3cc(C(=O)O)nc4c(F)cnn34)(CC1)CC2.NCc1cccc(OC(F)(F)F)c1
• InChI: InChI=1S/C19H21FN4O5.C8H8F3NO/c1-29-17(28)19-5-2-18(3-6-19,4-7-19)10-21-15(25)13-8-12(16(26)27)23-14-11(20)9-22-24(13)14;9-8(10,11)13-7-3-1-2-6(4-7)5-12/h8-9H,2-7,10H2,1H3,(H,21,25)(H,26,27);1-4H,5,12H2
• InChIKey: ODFGMXQOCSEGTG-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 158.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.55
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;[3-(trifluoromethoxy)phenyl]methanamine?

The IUPAC name of 3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;[3-(trifluoromethoxy)phenyl]methanamine (CID 159960070) is 3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;[3-(trifluoromethoxy)phenyl]methanamine.

What is the SMILES notation for 3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;[3-(trifluoromethoxy)phenyl]methanamine?

The canonical SMILES for 3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;[3-(trifluoromethoxy)phenyl]methanamine is COC(=O)C12CCC(CNC(=O)c3cc(C(=O)O)nc4c(F)cnn34)(CC1)CC2.NCc1cccc(OC(F)(F)F)c1.

What is the InChIKey of 3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;[3-(trifluoromethoxy)phenyl]methanamine?

The InChIKey is ODFGMXQOCSEGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O5.C8H8F3NO/c1-29-17(28)19-5-2-18(3-6-19,4-7-19)10-21-15(25)13-8-12(16(26)27)23-14-11(20)9-22-24(13)14;9-8(10,11)13-7-3-1-2-6(4-7)5-12/h8-9H,2-7,10H2,1H3,(H,21,25)(H,26,27);1-4H,5,12H2.

What are the key properties of 3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;[3-(trifluoromethoxy)phenyl]methanamine?

3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;[3-(trifluoromethoxy)phenyl]methanamine has a molecular weight of 595.55 g/mol, XLogP of 3.85, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;[3-(trifluoromethoxy)phenyl]methanamine is sourced from PubChem (CID 159960070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).