5-chloro-2-[2-[[(3S,5S)-1-ethyl-5-fluoropiperidin-3-yl]amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-3-methylphenol

C20H22ClFN4O2 — CID 170157830

IUPAC5-chloro-2-[2-[[(3S,5S)-1-ethyl-5-fluoropiperidin-3-yl]amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-3-methylphenol
SMILESCCN1C[C@@H](F)C[C@H](Nc2nc3nc(-c4c(C)cc(Cl)cc4O)ccc3o2)C1
InChIInChI=1S/C20H22ClFN4O2/c1-3-26-9-13(22)8-14(10-26)23-20-25-19-17(28-20)5-4-15(24-19)18-11(2)6-12(21)7-16(18)27/h4-7,13-14,27H,3,8-10H2,1-2H3,(H,23,24,25)/t13-,14-/m0/s1
InChIKeyAZAXELRPYJUNJV-KBPBESRZSA-N
MW404.87 g/mol
LogP4.40
Rot. Bonds4

About 5-chloro-2-[2-[[(3S,5S)-1-ethyl-5-fluoropiperidin-3-yl]amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-3-methylphenol

5-chloro-2-[2-[[(3S,5S)-1-ethyl-5-fluoropiperidin-3-yl]amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-3-methylphenol (PubChem CID 170157830) has the molecular formula C20H22ClFN4O2 and a molecular weight of 404.87 g/mol. Its IUPAC name is 5-chloro-2-[2-[[(3S,5S)-1-ethyl-5-fluoropiperidin-3-yl]amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-3-methylphenol.

Molecular Properties

Compound Name5-chloro-2-[2-[[(3S,5S)-1-ethyl-5-fluoropiperidin-3-yl]amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-3-methylphenol
PubChem CID170157830
Molecular FormulaC20H22ClFN4O2
Molecular Weight404.87 g/mol
Exact Mass404.14
IUPAC Name5-chloro-2-[2-[[(3S,5S)-1-ethyl-5-fluoropiperidin-3-yl]amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-3-methylphenol
SMILESCCN1C[C@@H](F)C[C@H](Nc2nc3nc(-c4c(C)cc(Cl)cc4O)ccc3o2)C1
InChIInChI=1S/C20H22ClFN4O2/c1-3-26-9-13(22)8-14(10-26)23-20-25-19-17(28-20)5-4-15(24-19)18-11(2)6-12(21)7-16(18)27/h4-7,13-14,27H,3,8-10H2,1-2H3,(H,23,24,25)/t13-,14-/m0/s1
InChIKeyAZAXELRPYJUNJV-KBPBESRZSA-N
XLogP4.40
TPSA74.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.87
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-chloro-2-[2-[[(3S,5S)-1-ethyl-5-fluoropiperidin-3-yl]amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-3-methylphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-[[(3S,5S)-1-ethyl-5-fluoropiperidin-3-yl]amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-3-methylphenol?
The IUPAC name of 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) is 5-chloro-2-[2-[[(3S,5S)-1-ethyl-5-fluoropiperidin-3-yl]amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-3-methylphenol.
What is the SMILES notation for 5-chloro-2-[2-[[(3S,5S)-1-ethyl-5-fluoropiperidin-3-yl]amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-3-methylphenol?
The canonical SMILES for 5-chloro-2-[2-[[(3S,5S)-1-ethyl-5-fluoropiperidin-3-yl]amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-3-methylphenol is CCN1C[C@@H](F)C[C@H](Nc2nc3nc(-c4c(C)cc(Cl)cc4O)ccc3o2)C1.
What is the InChIKey of 5-chloro-2-[2-[[(3S,5S)-1-ethyl-5-fluoropiperidin-3-yl]amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-3-methylphenol?
The InChIKey is AZAXELRPYJUNJV-KBPBESRZSA-N. The full InChI is InChI=1S/C20H22ClFN4O2/c1-3-26-9-13(22)8-14(10-26)23-20-25-19-17(28-20)5-4-15(24-19)18-11(2)6-12(21)7-16(18)27/h4-7,13-14,27H,3,8-10H2,1-2H3,(H,23,24,25)/t13-,14-/m0/s1.
What are the key properties of 5-chloro-2-[2-[[(3S,5S)-1-ethyl-5-fluoropiperidin-3-yl]amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-3-methylphenol?
5-chloro-2-[2-[[(3S,5S)-1-ethyl-5-fluoropiperidin-3-yl]amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-3-methylphenol has a molecular weight of 404.87 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-[[(3S,5S)-1-ethyl-5-fluoropiperidin-3-yl]amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-3-methylphenol is sourced from PubChem (CID 170157830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).