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

C22H23F2N7O — CID 10048823

IUPACN-(2,2-difluoro-2-piperidin-2-ylethyl)-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine
SMILESFC(F)(CNc1nccc2oc(Cc3ccccc3-n3cncn3)nc12)C1CCCCN1
InChIInChI=1S/C22H23F2N7O/c23-22(24,18-7-3-4-9-26-18)12-28-21-20-17(8-10-27-21)32-19(30-20)11-15-5-1-2-6-16(15)31-14-25-13-29-31/h1-2,5-6,8,10,13-14,18,26H,3-4,7,9,11-12H2,(H,27,28)
InChIKeyVYJOAYZRCNHDNG-UHFFFAOYSA-N
MW439.47 g/mol
LogP3.58
Rot. Bonds7

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

N-(2,2-difluoro-2-piperidin-2-ylethyl)-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine (PubChem CID 10048823) has the molecular formula C22H23F2N7O and a molecular weight of 439.47 g/mol. Its IUPAC name is N-(2,2-difluoro-2-piperidin-2-ylethyl)-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine.

Molecular Properties

Compound NameN-(2,2-difluoro-2-piperidin-2-ylethyl)-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine
PubChem CID10048823
Molecular FormulaC22H23F2N7O
Molecular Weight439.47 g/mol
Exact Mass439.19
IUPAC NameN-(2,2-difluoro-2-piperidin-2-ylethyl)-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine
SMILESFC(F)(CNc1nccc2oc(Cc3ccccc3-n3cncn3)nc12)C1CCCCN1
InChIInChI=1S/C22H23F2N7O/c23-22(24,18-7-3-4-9-26-18)12-28-21-20-17(8-10-27-21)32-19(30-20)11-15-5-1-2-6-16(15)31-14-25-13-29-31/h1-2,5-6,8,10,13-14,18,26H,3-4,7,9,11-12H2,(H,27,28)
InChIKeyVYJOAYZRCNHDNG-UHFFFAOYSA-N
XLogP3.58
TPSA93.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-(2,2-difluoro-2-piperidin-2-ylethyl)-2-[[2-(1,2,4-triazol-1-yl)phenyl]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 N-(2,2-difluoro-2-piperidin-2-ylethyl)-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine?
The IUPAC name of N-(2,2-difluoro-2-piperidin-2-ylethyl)-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine (CID 10048823) is N-(2,2-difluoro-2-piperidin-2-ylethyl)-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine.
What is the SMILES notation for N-(2,2-difluoro-2-piperidin-2-ylethyl)-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine?
The canonical SMILES for N-(2,2-difluoro-2-piperidin-2-ylethyl)-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine is FC(F)(CNc1nccc2oc(Cc3ccccc3-n3cncn3)nc12)C1CCCCN1.
What is the InChIKey of N-(2,2-difluoro-2-piperidin-2-ylethyl)-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine?
The InChIKey is VYJOAYZRCNHDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N7O/c23-22(24,18-7-3-4-9-26-18)12-28-21-20-17(8-10-27-21)32-19(30-20)11-15-5-1-2-6-16(15)31-14-25-13-29-31/h1-2,5-6,8,10,13-14,18,26H,3-4,7,9,11-12H2,(H,27,28).
What are the key properties of N-(2,2-difluoro-2-piperidin-2-ylethyl)-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine?
N-(2,2-difluoro-2-piperidin-2-ylethyl)-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine has a molecular weight of 439.47 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-2-piperidin-2-ylethyl)-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine is sourced from PubChem (CID 10048823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).