2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N'-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide

C13H18F2N4O2 — CID 107480078

IUPAC2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N'-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide
SMILESN/C(=N/O)c1cc2c(nc1N(CCO)CC(F)F)CCC2
InChIInChI=1S/C13H18F2N4O2/c14-11(15)7-19(4-5-20)13-9(12(16)18-21)6-8-2-1-3-10(8)17-13/h6,11,20-21H,1-5,7H2,(H2,16,18)
InChIKeyROPLSBAEFUSCRQ-UHFFFAOYSA-N
MW300.31 g/mol
LogP0.73
Rot. Bonds6

About 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N'-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide

2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N'-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide (PubChem CID 107480078) has the molecular formula C13H18F2N4O2 and a molecular weight of 300.31 g/mol. Its IUPAC name is 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N'-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide.

Molecular Properties

Compound Name2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N'-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide
PubChem CID107480078
Molecular FormulaC13H18F2N4O2
Molecular Weight300.31 g/mol
Exact Mass300.14
IUPAC Name2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N'-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide
SMILESN/C(=N/O)c1cc2c(nc1N(CCO)CC(F)F)CCC2
InChIInChI=1S/C13H18F2N4O2/c14-11(15)7-19(4-5-20)13-9(12(16)18-21)6-8-2-1-3-10(8)17-13/h6,11,20-21H,1-5,7H2,(H2,16,18)
InChIKeyROPLSBAEFUSCRQ-UHFFFAOYSA-N
XLogP0.73
TPSA94.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N'-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide?
The IUPAC name of 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N'-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide (CID 107480078) is 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N'-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide.
What is the SMILES notation for 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N'-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide?
The canonical SMILES for 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N'-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide is N/C(=N/O)c1cc2c(nc1N(CCO)CC(F)F)CCC2.
What is the InChIKey of 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N'-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide?
The InChIKey is ROPLSBAEFUSCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N4O2/c14-11(15)7-19(4-5-20)13-9(12(16)18-21)6-8-2-1-3-10(8)17-13/h6,11,20-21H,1-5,7H2,(H2,16,18).
What are the key properties of 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N'-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide?
2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N'-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide has a molecular weight of 300.31 g/mol, XLogP of 0.73, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N'-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide is sourced from PubChem (CID 107480078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).