3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-1,5-dihydropyrazolo[4,3-c]pyridin-4-one;tert-butyl 5-(cyanomethyl)oxane-2-carboxylate

C26H31F3N6O4 — CID 144713275

About 3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-1,5-dihydropyrazolo[4,3-c]pyridin-4-one;tert-butyl 5-(cyanomethyl)oxane-2-carboxylate

3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-1,5-dihydropyrazolo[4,3-c]pyridin-4-one;tert-butyl 5-(cyanomethyl)oxane-2-carboxylate (PubChem CID 144713275) has the molecular formula C26H31F3N6O4 and a molecular weight of 548.57 g/mol. Its IUPAC name is 3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-1,5-dihydropyrazolo[4,3-c]pyridin-4-one;tert-butyl 5-(cyanomethyl)oxane-2-carboxylate.

Molecular Properties

• Compound Name: 3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-1,5-dihydropyrazolo[4,3-c]pyridin-4-one;tert-butyl 5-(cyanomethyl)oxane-2-carboxylate
• PubChem CID: 144713275
• Molecular Formula: C26H31F3N6O4
• Molecular Weight: 548.57 g/mol
• Exact Mass: 548.24
• IUPAC Name: 3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-1,5-dihydropyrazolo[4,3-c]pyridin-4-one;tert-butyl 5-(cyanomethyl)oxane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)C1CCC(CC#N)CO1.NC(c1ccc(Nc2n[nH]c3cc[nH]c(=O)c23)cc1)C(F)(F)F
• InChI: InChI=1S/C14H12F3N5O.C12H19NO3/c15-14(16,17)11(18)7-1-3-8(4-2-7)20-12-10-9(21-22-12)5-6-19-13(10)23;1-12(2,3)16-11(14)10-5-4-9(6-7-13)8-15-10/h1-6,11H,18H2,(H,19,23)(H2,20,21,22);9-10H,4-6,8H2,1-3H3
• InChIKey: ZMLPZPBNYIHVJF-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 158.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.57
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-1,5-dihydropyrazolo[4,3-c]pyridin-4-one;tert-butyl 5-(cyanomethyl)oxane-2-carboxylate?

The IUPAC name of 3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-1,5-dihydropyrazolo[4,3-c]pyridin-4-one;tert-butyl 5-(cyanomethyl)oxane-2-carboxylate (CID 144713275) is 3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-1,5-dihydropyrazolo[4,3-c]pyridin-4-one;tert-butyl 5-(cyanomethyl)oxane-2-carboxylate.

What is the SMILES notation for 3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-1,5-dihydropyrazolo[4,3-c]pyridin-4-one;tert-butyl 5-(cyanomethyl)oxane-2-carboxylate?

The canonical SMILES for 3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-1,5-dihydropyrazolo[4,3-c]pyridin-4-one;tert-butyl 5-(cyanomethyl)oxane-2-carboxylate is CC(C)(C)OC(=O)C1CCC(CC#N)CO1.NC(c1ccc(Nc2n[nH]c3cc[nH]c(=O)c23)cc1)C(F)(F)F.

What is the InChIKey of 3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-1,5-dihydropyrazolo[4,3-c]pyridin-4-one;tert-butyl 5-(cyanomethyl)oxane-2-carboxylate?

The InChIKey is ZMLPZPBNYIHVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N5O.C12H19NO3/c15-14(16,17)11(18)7-1-3-8(4-2-7)20-12-10-9(21-22-12)5-6-19-13(10)23;1-12(2,3)16-11(14)10-5-4-9(6-7-13)8-15-10/h1-6,11H,18H2,(H,19,23)(H2,20,21,22);9-10H,4-6,8H2,1-3H3.

What are the key properties of 3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-1,5-dihydropyrazolo[4,3-c]pyridin-4-one;tert-butyl 5-(cyanomethyl)oxane-2-carboxylate?

3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-1,5-dihydropyrazolo[4,3-c]pyridin-4-one;tert-butyl 5-(cyanomethyl)oxane-2-carboxylate has a molecular weight of 548.57 g/mol, XLogP of 4.59, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-1,5-dihydropyrazolo[4,3-c]pyridin-4-one;tert-butyl 5-(cyanomethyl)oxane-2-carboxylate is sourced from PubChem (CID 144713275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).