5-[[(3R,4R)-3-aminooxan-4-yl]amino]-N-(3-carbamoyl-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid

C19H22F3N9O5 — CID 134262594

About 5-[[(3R,4R)-3-aminooxan-4-yl]amino]-N-(3-carbamoyl-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid

5-[[(3R,4R)-3-aminooxan-4-yl]amino]-N-(3-carbamoyl-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 134262594) has the molecular formula C19H22F3N9O5 and a molecular weight of 513.44 g/mol. Its IUPAC name is 5-[[(3R,4R)-3-aminooxan-4-yl]amino]-N-(3-carbamoyl-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-[[(3R,4R)-3-aminooxan-4-yl]amino]-N-(3-carbamoyl-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 134262594
• Molecular Formula: C19H22F3N9O5
• Molecular Weight: 513.44 g/mol
• Exact Mass: 513.17
• IUPAC Name: 5-[[(3R,4R)-3-aminooxan-4-yl]amino]-N-(3-carbamoyl-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCOC[C@@H]4N)nc23)c(C(N)=O)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H21N9O3.C2HF3O2/c1-25-7-12(14(24-25)15(19)27)22-17(28)9-6-20-26-4-2-13(23-16(9)26)21-11-3-5-29-8-10(11)18;3-2(4,5)1(6)7/h2,4,6-7,10-11H,3,5,8,18H2,1H3,(H2,19,27)(H,21,23)(H,22,28);(H,6,7)/t10-,11+;/m0./s1
• InChIKey: XXAHMTLHRCSLLK-VZXYPILPSA-N
• XLogP: -0.02
• TPSA: 204.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.44
LogP ≤ 5	-0.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[[(3R,4R)-3-aminooxan-4-yl]amino]-N-(3-carbamoyl-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-[[(3R,4R)-3-aminooxan-4-yl]amino]-N-(3-carbamoyl-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 134262594) is 5-[[(3R,4R)-3-aminooxan-4-yl]amino]-N-(3-carbamoyl-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-[[(3R,4R)-3-aminooxan-4-yl]amino]-N-(3-carbamoyl-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-[[(3R,4R)-3-aminooxan-4-yl]amino]-N-(3-carbamoyl-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid is Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCOC[C@@H]4N)nc23)c(C(N)=O)n1.O=C(O)C(F)(F)F.

What is the InChIKey of 5-[[(3R,4R)-3-aminooxan-4-yl]amino]-N-(3-carbamoyl-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is XXAHMTLHRCSLLK-VZXYPILPSA-N. The full InChI is InChI=1S/C17H21N9O3.C2HF3O2/c1-25-7-12(14(24-25)15(19)27)22-17(28)9-6-20-26-4-2-13(23-16(9)26)21-11-3-5-29-8-10(11)18;3-2(4,5)1(6)7/h2,4,6-7,10-11H,3,5,8,18H2,1H3,(H2,19,27)(H,21,23)(H,22,28);(H,6,7)/t10-,11+;/m0./s1.

What are the key properties of 5-[[(3R,4R)-3-aminooxan-4-yl]amino]-N-(3-carbamoyl-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid?

5-[[(3R,4R)-3-aminooxan-4-yl]amino]-N-(3-carbamoyl-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 513.44 g/mol, XLogP of -0.02, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(3R,4R)-3-aminooxan-4-yl]amino]-N-(3-carbamoyl-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134262594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).