2-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-[1,3]oxazolo[4,5-c]pyridin-2-yl]ethanol

C23H18ClF2N7O2 — CID 10481013

IUPAC2-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-[1,3]oxazolo[4,5-c]pyridin-2-yl]ethanol
SMILESOCC(c1nc2c(NCC(F)(F)c3ccccn3)nccc2o1)c1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C23H18ClF2N7O2/c24-14-4-5-17(33-13-27-12-31-33)15(9-14)16(10-34)22-32-20-18(35-22)6-8-29-21(20)30-11-23(25,26)19-3-1-2-7-28-19/h1-9,12-13,16,34H,10-11H2,(H,29,30)
InChIKeyAQHBBQXXCGWCIM-UHFFFAOYSA-N
MW497.89 g/mol
LogP4.18
Rot. Bonds8

About 2-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-[1,3]oxazolo[4,5-c]pyridin-2-yl]ethanol

2-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-[1,3]oxazolo[4,5-c]pyridin-2-yl]ethanol (PubChem CID 10481013) has the molecular formula C23H18ClF2N7O2 and a molecular weight of 497.89 g/mol. Its IUPAC name is 2-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-[1,3]oxazolo[4,5-c]pyridin-2-yl]ethanol.

Molecular Properties

Compound Name2-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-[1,3]oxazolo[4,5-c]pyridin-2-yl]ethanol
PubChem CID10481013
Molecular FormulaC23H18ClF2N7O2
Molecular Weight497.89 g/mol
Exact Mass497.12
IUPAC Name2-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-[1,3]oxazolo[4,5-c]pyridin-2-yl]ethanol
SMILESOCC(c1nc2c(NCC(F)(F)c3ccccn3)nccc2o1)c1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C23H18ClF2N7O2/c24-14-4-5-17(33-13-27-12-31-33)15(9-14)16(10-34)22-32-20-18(35-22)6-8-29-21(20)30-11-23(25,26)19-3-1-2-7-28-19/h1-9,12-13,16,34H,10-11H2,(H,29,30)
InChIKeyAQHBBQXXCGWCIM-UHFFFAOYSA-N
XLogP4.18
TPSA114.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.89
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-[1,3]oxazolo[4,5-c]pyridin-2-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-[1,3]oxazolo[4,5-c]pyridin-2-yl]ethanol?
The IUPAC name of 2-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-[1,3]oxazolo[4,5-c]pyridin-2-yl]ethanol (CID 10481013) is 2-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-[1,3]oxazolo[4,5-c]pyridin-2-yl]ethanol.
What is the SMILES notation for 2-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-[1,3]oxazolo[4,5-c]pyridin-2-yl]ethanol?
The canonical SMILES for 2-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-[1,3]oxazolo[4,5-c]pyridin-2-yl]ethanol is OCC(c1nc2c(NCC(F)(F)c3ccccn3)nccc2o1)c1cc(Cl)ccc1-n1cncn1.
What is the InChIKey of 2-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-[1,3]oxazolo[4,5-c]pyridin-2-yl]ethanol?
The InChIKey is AQHBBQXXCGWCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF2N7O2/c24-14-4-5-17(33-13-27-12-31-33)15(9-14)16(10-34)22-32-20-18(35-22)6-8-29-21(20)30-11-23(25,26)19-3-1-2-7-28-19/h1-9,12-13,16,34H,10-11H2,(H,29,30).
What are the key properties of 2-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-[1,3]oxazolo[4,5-c]pyridin-2-yl]ethanol?
2-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-[1,3]oxazolo[4,5-c]pyridin-2-yl]ethanol has a molecular weight of 497.89 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-[1,3]oxazolo[4,5-c]pyridin-2-yl]ethanol is sourced from PubChem (CID 10481013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).