N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-1-(2,2-difluoroethyl)pyrrole-2-carboxamide

C14H19F2N3O2 — CID 114610456

IUPACN-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-1-(2,2-difluoroethyl)pyrrole-2-carboxamide
SMILESNC1C2CCCOC2C1NC(=O)c1cccn1CC(F)F
InChIInChI=1S/C14H19F2N3O2/c15-10(16)7-19-5-1-4-9(19)14(20)18-12-11(17)8-3-2-6-21-13(8)12/h1,4-5,8,10-13H,2-3,6-7,17H2,(H,18,20)
InChIKeyCAHYGOAKGNWDCD-UHFFFAOYSA-N
MW299.32 g/mol
LogP0.99
Rot. Bonds4

About N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-1-(2,2-difluoroethyl)pyrrole-2-carboxamide

N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-1-(2,2-difluoroethyl)pyrrole-2-carboxamide (PubChem CID 114610456) has the molecular formula C14H19F2N3O2 and a molecular weight of 299.32 g/mol. Its IUPAC name is N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-1-(2,2-difluoroethyl)pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-1-(2,2-difluoroethyl)pyrrole-2-carboxamide
PubChem CID114610456
Molecular FormulaC14H19F2N3O2
Molecular Weight299.32 g/mol
Exact Mass299.14
IUPAC NameN-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-1-(2,2-difluoroethyl)pyrrole-2-carboxamide
SMILESNC1C2CCCOC2C1NC(=O)c1cccn1CC(F)F
InChIInChI=1S/C14H19F2N3O2/c15-10(16)7-19-5-1-4-9(19)14(20)18-12-11(17)8-3-2-6-21-13(8)12/h1,4-5,8,10-13H,2-3,6-7,17H2,(H,18,20)
InChIKeyCAHYGOAKGNWDCD-UHFFFAOYSA-N
XLogP0.99
TPSA69.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-1-(2,2-difluoroethyl)pyrrole-2-carboxamide?
The IUPAC name of N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-1-(2,2-difluoroethyl)pyrrole-2-carboxamide (CID 114610456) is N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-1-(2,2-difluoroethyl)pyrrole-2-carboxamide.
What is the SMILES notation for N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-1-(2,2-difluoroethyl)pyrrole-2-carboxamide?
The canonical SMILES for N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-1-(2,2-difluoroethyl)pyrrole-2-carboxamide is NC1C2CCCOC2C1NC(=O)c1cccn1CC(F)F.
What is the InChIKey of N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-1-(2,2-difluoroethyl)pyrrole-2-carboxamide?
The InChIKey is CAHYGOAKGNWDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N3O2/c15-10(16)7-19-5-1-4-9(19)14(20)18-12-11(17)8-3-2-6-21-13(8)12/h1,4-5,8,10-13H,2-3,6-7,17H2,(H,18,20).
What are the key properties of N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-1-(2,2-difluoroethyl)pyrrole-2-carboxamide?
N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-1-(2,2-difluoroethyl)pyrrole-2-carboxamide has a molecular weight of 299.32 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-1-(2,2-difluoroethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 114610456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).