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

C21H21ClF4N4O4 — CID 175895007

IUPAC3-chloro-2-[2-[(1-ethylpiperidin-3-yl)amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-5-fluorophenol;2,2,2-trifluoroacetic acid
SMILESCCN1CCCC(Nc2nc3nc(-c4c(O)cc(F)cc4Cl)ccc3o2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20ClFN4O2.C2HF3O2/c1-2-25-7-3-4-12(10-25)22-19-24-18-16(27-19)6-5-14(23-18)17-13(20)8-11(21)9-15(17)26;3-2(4,5)1(6)7/h5-6,8-9,12,26H,2-4,7,10H2,1H3,(H,22,23,24);(H,6,7)
InChIKeyXOZNSFKXYXCFBZ-UHFFFAOYSA-N
MW504.87 g/mol
LogP4.92
Rot. Bonds4

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

3-chloro-2-[2-[(1-ethylpiperidin-3-yl)amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-5-fluorophenol;2,2,2-trifluoroacetic acid (PubChem CID 175895007) has the molecular formula C21H21ClF4N4O4 and a molecular weight of 504.87 g/mol. Its IUPAC name is 3-chloro-2-[2-[(1-ethylpiperidin-3-yl)amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-5-fluorophenol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-chloro-2-[2-[(1-ethylpiperidin-3-yl)amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-5-fluorophenol;2,2,2-trifluoroacetic acid
PubChem CID175895007
Molecular FormulaC21H21ClF4N4O4
Molecular Weight504.87 g/mol
Exact Mass504.12
IUPAC Name3-chloro-2-[2-[(1-ethylpiperidin-3-yl)amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-5-fluorophenol;2,2,2-trifluoroacetic acid
SMILESCCN1CCCC(Nc2nc3nc(-c4c(O)cc(F)cc4Cl)ccc3o2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20ClFN4O2.C2HF3O2/c1-2-25-7-3-4-12(10-25)22-19-24-18-16(27-19)6-5-14(23-18)17-13(20)8-11(21)9-15(17)26;3-2(4,5)1(6)7/h5-6,8-9,12,26H,2-4,7,10H2,1H3,(H,22,23,24);(H,6,7)
InChIKeyXOZNSFKXYXCFBZ-UHFFFAOYSA-N
XLogP4.92
TPSA111.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.87
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-chloro-2-[2-[(1-ethylpiperidin-3-yl)amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-5-fluorophenol;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

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
2-[2-[[(3R)-1-ethylpiperidin-3-yl]amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-5-fluoro-3-methylphenol
CID 170157555
5-chloro-2-[2-[[(3R)-1-ethylpiperidin-3-yl]amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-3-methylphenol
CID 170156057
5-[4-chloro-2-phenylmethoxy-6-(trifluoromethoxy)phenyl]-N-(1-ethylpiperidin-3-yl)-[1,3]oxazolo[4,5-b]pyridin-2-amine
CID 170172928
5-bromo-N-[(3R)-1-ethylpiperidin-3-yl]-[1,3]oxazolo[4,5-b]pyridin-2-amine
CID 170156214
5-chloro-2-[2-[[(3S,5S)-1-ethyl-5-fluoropiperidin-3-yl]amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-3-methylphenol
CID 170157830
3,6-dimethyl-2-[2-[[(3R)-1-methylpiperidin-3-yl]amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]phenol
CID 170156282
4-[2-[[(3S,5S)-1-ethyl-5-hydroxypiperidin-3-yl]amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-3-hydroxy-5-methylbenzonitrile;formic acid
CID 170157307
5-chloro-N-[(3R)-1-methylpiperidin-3-yl]-[1,3]oxazolo[4,5-b]pyridin-2-amine
CID 171778093
(3R)-5-[(5-chloro-[1,3]oxazolo[4,5-b]pyridin-2-yl)amino]-1-ethylpiperidin-3-ol
CID 175586005
(3R,5R)-5-[(5-chloro-[1,3]oxazolo[4,5-b]pyridin-2-yl)amino]-1-ethylpiperidin-3-ol
CID 171777991
2-[6-[[(3R)-1-ethylpiperidin-3-yl]amino]-4-fluoropyridazin-3-yl]-5-fluoro-3-methylphenol
CID 170381735

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[2-[(1-ethylpiperidin-3-yl)amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-5-fluorophenol;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-chloro-2-[2-[(1-ethylpiperidin-3-yl)amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-5-fluorophenol;2,2,2-trifluoroacetic acid (CID 175895007) is 3-chloro-2-[2-[(1-ethylpiperidin-3-yl)amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-5-fluorophenol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-chloro-2-[2-[(1-ethylpiperidin-3-yl)amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-5-fluorophenol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-chloro-2-[2-[(1-ethylpiperidin-3-yl)amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-5-fluorophenol;2,2,2-trifluoroacetic acid is CCN1CCCC(Nc2nc3nc(-c4c(O)cc(F)cc4Cl)ccc3o2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-chloro-2-[2-[(1-ethylpiperidin-3-yl)amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-5-fluorophenol;2,2,2-trifluoroacetic acid?
The InChIKey is XOZNSFKXYXCFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN4O2.C2HF3O2/c1-2-25-7-3-4-12(10-25)22-19-24-18-16(27-19)6-5-14(23-18)17-13(20)8-11(21)9-15(17)26;3-2(4,5)1(6)7/h5-6,8-9,12,26H,2-4,7,10H2,1H3,(H,22,23,24);(H,6,7).
What are the key properties of 3-chloro-2-[2-[(1-ethylpiperidin-3-yl)amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-5-fluorophenol;2,2,2-trifluoroacetic acid?
3-chloro-2-[2-[(1-ethylpiperidin-3-yl)amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-5-fluorophenol;2,2,2-trifluoroacetic acid has a molecular weight of 504.87 g/mol, XLogP of 4.92, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[2-[(1-ethylpiperidin-3-yl)amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-5-fluorophenol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175895007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).