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

C21H20F3N5O3 — CID 137298354

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

(3R)-3-[4-oxo-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile (PubChem CID 137298354) has the molecular formula C21H20F3N5O3 and a molecular weight of 447.42 g/mol. Its IUPAC name is (3R)-3-[4-oxo-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile.

Molecular Properties

• Compound Name: (3R)-3-[4-oxo-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile
• PubChem CID: 137298354
• Molecular Formula: C21H20F3N5O3
• Molecular Weight: 447.42 g/mol
• Exact Mass: 447.15
• IUPAC Name: (3R)-3-[4-oxo-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile
• SMILES: CC(O)(c1ccc(Nc2nn([C@H]3COCCC3C#N)c3cc[nH]c(=O)c23)cc1)C(F)(F)F
• InChI: InChI=1S/C21H20F3N5O3/c1-20(31,21(22,23)24)13-2-4-14(5-3-13)27-18-17-15(6-8-26-19(17)30)29(28-18)16-11-32-9-7-12(16)10-25/h2-6,8,12,16,31H,7,9,11H2,1H3,(H,26,30)(H,27,28)/t12?,16-,20?/m0/s1
• InChIKey: XTGCIKKWHWYMIJ-DBCMNUGHSA-N
• XLogP: 3.34
• TPSA: 115.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.42
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (3R)-3-[4-oxo-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile (CID 137298354) is (3R)-3-[4-oxo-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile.

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

The canonical SMILES for (3R)-3-[4-oxo-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile is CC(O)(c1ccc(Nc2nn([C@H]3COCCC3C#N)c3cc[nH]c(=O)c23)cc1)C(F)(F)F.

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

The InChIKey is XTGCIKKWHWYMIJ-DBCMNUGHSA-N. The full InChI is InChI=1S/C21H20F3N5O3/c1-20(31,21(22,23)24)13-2-4-14(5-3-13)27-18-17-15(6-8-26-19(17)30)29(28-18)16-11-32-9-7-12(16)10-25/h2-6,8,12,16,31H,7,9,11H2,1H3,(H,26,30)(H,27,28)/t12?,16-,20?/m0/s1.

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

(3R)-3-[4-oxo-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile has a molecular weight of 447.42 g/mol, XLogP of 3.34, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[4-oxo-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile is sourced from PubChem (CID 137298354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).