1-[3-[(2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoro-4-pyridinyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid

C20H18F5N7O5 — CID 90201167

About 1-[3-[(2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoro-4-pyridinyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid

1-[3-[(2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoro-4-pyridinyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 90201167) has the molecular formula C20H18F5N7O5 and a molecular weight of 531.40 g/mol. Its IUPAC name is 1-[3-[(2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoro-4-pyridinyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[3-[(2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoro-4-pyridinyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 90201167
• Molecular Formula: C20H18F5N7O5
• Molecular Weight: 531.40 g/mol
• Exact Mass: 531.13
• IUPAC Name: 1-[3-[(2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoro-4-pyridinyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: Nc1nn2cc(F)cnc2c1C(=O)Nc1cncc(F)c1N1CCC(C(=O)O)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H17F2N7O3.C2HF3O2/c19-10-5-23-16-13(15(21)25-27(16)8-10)17(28)24-12-7-22-6-11(20)14(12)26-3-1-9(2-4-26)18(29)30;3-2(4,5)1(6)7/h5-9H,1-4H2,(H2,21,25)(H,24,28)(H,29,30);(H,6,7)
• InChIKey: HUWBVDBFDCWNHO-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 176.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.40
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoro-4-pyridinyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[3-[(2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoro-4-pyridinyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid (CID 90201167) is 1-[3-[(2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoro-4-pyridinyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[3-[(2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoro-4-pyridinyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[3-[(2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoro-4-pyridinyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid is Nc1nn2cc(F)cnc2c1C(=O)Nc1cncc(F)c1N1CCC(C(=O)O)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[3-[(2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoro-4-pyridinyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is HUWBVDBFDCWNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N7O3.C2HF3O2/c19-10-5-23-16-13(15(21)25-27(16)8-10)17(28)24-12-7-22-6-11(20)14(12)26-3-1-9(2-4-26)18(29)30;3-2(4,5)1(6)7/h5-9H,1-4H2,(H2,21,25)(H,24,28)(H,29,30);(H,6,7).

What are the key properties of 1-[3-[(2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoro-4-pyridinyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?

1-[3-[(2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoro-4-pyridinyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 531.40 g/mol, XLogP of 2.17, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoro-4-pyridinyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90201167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).