1-[(3R)-oxan-3-yl]-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one

C20H21F3N4O3 — CID 137288520

About 1-[(3R)-oxan-3-yl]-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one

1-[(3R)-oxan-3-yl]-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one (PubChem CID 137288520) has the molecular formula C20H21F3N4O3 and a molecular weight of 422.41 g/mol. Its IUPAC name is 1-[(3R)-oxan-3-yl]-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one.

Molecular Properties

• Compound Name: 1-[(3R)-oxan-3-yl]-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one
• PubChem CID: 137288520
• Molecular Formula: C20H21F3N4O3
• Molecular Weight: 422.41 g/mol
• Exact Mass: 422.16
• IUPAC Name: 1-[(3R)-oxan-3-yl]-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one
• SMILES: CC(O)(c1ccc(Nc2nn([C@@H]3CCCOC3)c3cc[nH]c(=O)c23)cc1)C(F)(F)F
• InChI: InChI=1S/C20H21F3N4O3/c1-19(29,20(21,22)23)12-4-6-13(7-5-12)25-17-16-15(8-9-24-18(16)28)27(26-17)14-3-2-10-30-11-14/h4-9,14,29H,2-3,10-11H2,1H3,(H,24,28)(H,25,26)/t14-,19?/m1/s1
• InChIKey: FTWLUEMXPYQTRX-MJTSIZKDSA-N
• XLogP: 3.59
• TPSA: 92.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.41
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-oxan-3-yl]-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one?

The IUPAC name of 1-[(3R)-oxan-3-yl]-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one (CID 137288520) is 1-[(3R)-oxan-3-yl]-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one.

What is the SMILES notation for 1-[(3R)-oxan-3-yl]-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one?

The canonical SMILES for 1-[(3R)-oxan-3-yl]-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one is CC(O)(c1ccc(Nc2nn([C@@H]3CCCOC3)c3cc[nH]c(=O)c23)cc1)C(F)(F)F.

What is the InChIKey of 1-[(3R)-oxan-3-yl]-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one?

The InChIKey is FTWLUEMXPYQTRX-MJTSIZKDSA-N. The full InChI is InChI=1S/C20H21F3N4O3/c1-19(29,20(21,22)23)12-4-6-13(7-5-12)25-17-16-15(8-9-24-18(16)28)27(26-17)14-3-2-10-30-11-14/h4-9,14,29H,2-3,10-11H2,1H3,(H,24,28)(H,25,26)/t14-,19?/m1/s1.

What are the key properties of 1-[(3R)-oxan-3-yl]-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one?

1-[(3R)-oxan-3-yl]-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one has a molecular weight of 422.41 g/mol, XLogP of 3.59, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-oxan-3-yl]-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one is sourced from PubChem (CID 137288520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).