3-chloro-4-[2-[[(3R)-1-ethylpiperidin-3-yl]amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-5-hydroxybenzonitrile;2,2,2-trifluoroacetic acid

C22H21ClF3N5O4 — CID 170157713

About 3-chloro-4-[2-[[(3R)-1-ethylpiperidin-3-yl]amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-5-hydroxybenzonitrile;2,2,2-trifluoroacetic acid

3-chloro-4-[2-[[(3R)-1-ethylpiperidin-3-yl]amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-5-hydroxybenzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 170157713) has the molecular formula C22H21ClF3N5O4 and a molecular weight of 511.89 g/mol. Its IUPAC name is 3-chloro-4-[2-[[(3R)-1-ethylpiperidin-3-yl]amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-5-hydroxybenzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-chloro-4-[2-[[(3R)-1-ethylpiperidin-3-yl]amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-5-hydroxybenzonitrile;2,2,2-trifluoroacetic acid
• PubChem CID: 170157713
• Molecular Formula: C22H21ClF3N5O4
• Molecular Weight: 511.89 g/mol
• Exact Mass: 511.12
• IUPAC Name: 3-chloro-4-[2-[[(3R)-1-ethylpiperidin-3-yl]amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-5-hydroxybenzonitrile;2,2,2-trifluoroacetic acid
• SMILES: CCN1CCC[C@@H](Nc2nc3nc(-c4c(O)cc(C#N)cc4Cl)ccc3o2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H20ClN5O2.C2HF3O2/c1-2-26-7-3-4-13(11-26)23-20-25-19-17(28-20)6-5-15(24-19)18-14(21)8-12(10-22)9-16(18)27;3-2(4,5)1(6)7/h5-6,8-9,13,27H,2-4,7,11H2,1H3,(H,23,24,25);(H,6,7)/t13-;/m1./s1
• InChIKey: PKNVLDPFKOBOFX-BTQNPOSSSA-N
• XLogP: 4.65
• TPSA: 135.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.89
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-[[(3R)-1-ethylpiperidin-3-yl]amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-5-hydroxybenzonitrile;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-chloro-4-[2-[[(3R)-1-ethylpiperidin-3-yl]amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-5-hydroxybenzonitrile;2,2,2-trifluoroacetic acid (CID 170157713) is 3-chloro-4-[2-[[(3R)-1-ethylpiperidin-3-yl]amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-5-hydroxybenzonitrile;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-chloro-4-[2-[[(3R)-1-ethylpiperidin-3-yl]amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-5-hydroxybenzonitrile;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-chloro-4-[2-[[(3R)-1-ethylpiperidin-3-yl]amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-5-hydroxybenzonitrile;2,2,2-trifluoroacetic acid is CCN1CCC[C@@H](Nc2nc3nc(-c4c(O)cc(C#N)cc4Cl)ccc3o2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-chloro-4-[2-[[(3R)-1-ethylpiperidin-3-yl]amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-5-hydroxybenzonitrile;2,2,2-trifluoroacetic acid?

The InChIKey is PKNVLDPFKOBOFX-BTQNPOSSSA-N. The full InChI is InChI=1S/C20H20ClN5O2.C2HF3O2/c1-2-26-7-3-4-13(11-26)23-20-25-19-17(28-20)6-5-15(24-19)18-14(21)8-12(10-22)9-16(18)27;3-2(4,5)1(6)7/h5-6,8-9,13,27H,2-4,7,11H2,1H3,(H,23,24,25);(H,6,7)/t13-;/m1./s1.

What are the key properties of 3-chloro-4-[2-[[(3R)-1-ethylpiperidin-3-yl]amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-5-hydroxybenzonitrile;2,2,2-trifluoroacetic acid?

3-chloro-4-[2-[[(3R)-1-ethylpiperidin-3-yl]amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-5-hydroxybenzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 511.89 g/mol, XLogP of 4.65, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-[2-[[(3R)-1-ethylpiperidin-3-yl]amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-5-hydroxybenzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 170157713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).