2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-6-methyl-[1,3]oxazolo[4,5-c]pyridin-4-amine

C23H18ClF2N7O — CID 10367956

IUPAC2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-6-methyl-[1,3]oxazolo[4,5-c]pyridin-4-amine
SMILESCc1cc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc2c(NCC(F)(F)c2ccccn2)n1
InChIInChI=1S/C23H18ClF2N7O/c1-14-8-18-21(22(31-14)29-11-23(25,26)19-4-2-3-7-28-19)32-20(34-18)10-15-9-16(24)5-6-17(15)33-13-27-12-30-33/h2-9,12-13H,10-11H2,1H3,(H,29,31)
InChIKeyMPSGQHXXALMTIC-UHFFFAOYSA-N
MW481.89 g/mol
LogP4.96
Rot. Bonds7

About 2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-6-methyl-[1,3]oxazolo[4,5-c]pyridin-4-amine

2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-6-methyl-[1,3]oxazolo[4,5-c]pyridin-4-amine (PubChem CID 10367956) has the molecular formula C23H18ClF2N7O and a molecular weight of 481.89 g/mol. Its IUPAC name is 2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-6-methyl-[1,3]oxazolo[4,5-c]pyridin-4-amine.

Molecular Properties

Compound Name2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-6-methyl-[1,3]oxazolo[4,5-c]pyridin-4-amine
PubChem CID10367956
Molecular FormulaC23H18ClF2N7O
Molecular Weight481.89 g/mol
Exact Mass481.12
IUPAC Name2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-6-methyl-[1,3]oxazolo[4,5-c]pyridin-4-amine
SMILESCc1cc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc2c(NCC(F)(F)c2ccccn2)n1
InChIInChI=1S/C23H18ClF2N7O/c1-14-8-18-21(22(31-14)29-11-23(25,26)19-4-2-3-7-28-19)32-20(34-18)10-15-9-16(24)5-6-17(15)33-13-27-12-30-33/h2-9,12-13H,10-11H2,1H3,(H,29,31)
InChIKeyMPSGQHXXALMTIC-UHFFFAOYSA-N
XLogP4.96
TPSA94.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.89
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-6-methyl-[1,3]oxazolo[4,5-c]pyridin-4-amine 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]methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-6-methyl-[1,3]oxazolo[4,5-c]pyridin-4-amine?
The IUPAC name of 2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-6-methyl-[1,3]oxazolo[4,5-c]pyridin-4-amine (CID 10367956) is 2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-6-methyl-[1,3]oxazolo[4,5-c]pyridin-4-amine.
What is the SMILES notation for 2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-6-methyl-[1,3]oxazolo[4,5-c]pyridin-4-amine?
The canonical SMILES for 2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-6-methyl-[1,3]oxazolo[4,5-c]pyridin-4-amine is Cc1cc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc2c(NCC(F)(F)c2ccccn2)n1.
What is the InChIKey of 2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-6-methyl-[1,3]oxazolo[4,5-c]pyridin-4-amine?
The InChIKey is MPSGQHXXALMTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF2N7O/c1-14-8-18-21(22(31-14)29-11-23(25,26)19-4-2-3-7-28-19)32-20(34-18)10-15-9-16(24)5-6-17(15)33-13-27-12-30-33/h2-9,12-13H,10-11H2,1H3,(H,29,31).
What are the key properties of 2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-6-methyl-[1,3]oxazolo[4,5-c]pyridin-4-amine?
2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-6-methyl-[1,3]oxazolo[4,5-c]pyridin-4-amine has a molecular weight of 481.89 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-6-methyl-[1,3]oxazolo[4,5-c]pyridin-4-amine is sourced from PubChem (CID 10367956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).