4-chloro-5-(4,4-difluoropiperidin-1-yl)pyridine-2-carbonyl azide;4-chloro-5-(4,4-difluoropiperidin-1-yl)pyridine-2-carboxylic acid

C22H21Cl2F4N7O3 — CID 156565835

IUPAC4-chloro-5-(4,4-difluoropiperidin-1-yl)pyridine-2-carbonyl azide;4-chloro-5-(4,4-difluoropiperidin-1-yl)pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(Cl)c(N2CCC(F)(F)CC2)cn1.[N-]=[N+]=NC(=O)c1cc(Cl)c(N2CCC(F)(F)CC2)cn1
InChIInChI=1S/C11H10ClF2N5O.C11H11ClF2N2O2/c12-7-5-8(10(20)17-18-15)16-6-9(7)19-3-1-11(13,14)2-4-19;12-7-5-8(10(17)18)15-6-9(7)16-3-1-11(13,14)2-4-16/h5-6H,1-4H2;5-6H,1-4H2,(H,17,18)
InChIKeyHJWRBJKEDRDREN-UHFFFAOYSA-N
MW578.35 g/mol
LogP6.09
Rot. Bonds4

About 4-chloro-5-(4,4-difluoropiperidin-1-yl)pyridine-2-carbonyl azide;4-chloro-5-(4,4-difluoropiperidin-1-yl)pyridine-2-carboxylic acid

4-chloro-5-(4,4-difluoropiperidin-1-yl)pyridine-2-carbonyl azide;4-chloro-5-(4,4-difluoropiperidin-1-yl)pyridine-2-carboxylic acid (PubChem CID 156565835) has the molecular formula C22H21Cl2F4N7O3 and a molecular weight of 578.35 g/mol. Its IUPAC name is 4-chloro-5-(4,4-difluoropiperidin-1-yl)pyridine-2-carbonyl azide;4-chloro-5-(4,4-difluoropiperidin-1-yl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-chloro-5-(4,4-difluoropiperidin-1-yl)pyridine-2-carbonyl azide;4-chloro-5-(4,4-difluoropiperidin-1-yl)pyridine-2-carboxylic acid
PubChem CID156565835
Molecular FormulaC22H21Cl2F4N7O3
Molecular Weight578.35 g/mol
Exact Mass577.10
IUPAC Name4-chloro-5-(4,4-difluoropiperidin-1-yl)pyridine-2-carbonyl azide;4-chloro-5-(4,4-difluoropiperidin-1-yl)pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(Cl)c(N2CCC(F)(F)CC2)cn1.[N-]=[N+]=NC(=O)c1cc(Cl)c(N2CCC(F)(F)CC2)cn1
InChIInChI=1S/C11H10ClF2N5O.C11H11ClF2N2O2/c12-7-5-8(10(20)17-18-15)16-6-9(7)19-3-1-11(13,14)2-4-19;12-7-5-8(10(17)18)15-6-9(7)16-3-1-11(13,14)2-4-16/h5-6H,1-4H2;5-6H,1-4H2,(H,17,18)
InChIKeyHJWRBJKEDRDREN-UHFFFAOYSA-N
XLogP6.09
TPSA135.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.35
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(4,4-difluoropiperidin-1-yl)pyridine-2-carbonyl azide;4-chloro-5-(4,4-difluoropiperidin-1-yl)pyridine-2-carboxylic acid?
The IUPAC name of 4-chloro-5-(4,4-difluoropiperidin-1-yl)pyridine-2-carbonyl azide;4-chloro-5-(4,4-difluoropiperidin-1-yl)pyridine-2-carboxylic acid (CID 156565835) is 4-chloro-5-(4,4-difluoropiperidin-1-yl)pyridine-2-carbonyl azide;4-chloro-5-(4,4-difluoropiperidin-1-yl)pyridine-2-carboxylic acid.
What is the SMILES notation for 4-chloro-5-(4,4-difluoropiperidin-1-yl)pyridine-2-carbonyl azide;4-chloro-5-(4,4-difluoropiperidin-1-yl)pyridine-2-carboxylic acid?
The canonical SMILES for 4-chloro-5-(4,4-difluoropiperidin-1-yl)pyridine-2-carbonyl azide;4-chloro-5-(4,4-difluoropiperidin-1-yl)pyridine-2-carboxylic acid is O=C(O)c1cc(Cl)c(N2CCC(F)(F)CC2)cn1.[N-]=[N+]=NC(=O)c1cc(Cl)c(N2CCC(F)(F)CC2)cn1.
What is the InChIKey of 4-chloro-5-(4,4-difluoropiperidin-1-yl)pyridine-2-carbonyl azide;4-chloro-5-(4,4-difluoropiperidin-1-yl)pyridine-2-carboxylic acid?
The InChIKey is HJWRBJKEDRDREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF2N5O.C11H11ClF2N2O2/c12-7-5-8(10(20)17-18-15)16-6-9(7)19-3-1-11(13,14)2-4-19;12-7-5-8(10(17)18)15-6-9(7)16-3-1-11(13,14)2-4-16/h5-6H,1-4H2;5-6H,1-4H2,(H,17,18).
What are the key properties of 4-chloro-5-(4,4-difluoropiperidin-1-yl)pyridine-2-carbonyl azide;4-chloro-5-(4,4-difluoropiperidin-1-yl)pyridine-2-carboxylic acid?
4-chloro-5-(4,4-difluoropiperidin-1-yl)pyridine-2-carbonyl azide;4-chloro-5-(4,4-difluoropiperidin-1-yl)pyridine-2-carboxylic acid has a molecular weight of 578.35 g/mol, XLogP of 6.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(4,4-difluoropiperidin-1-yl)pyridine-2-carbonyl azide;4-chloro-5-(4,4-difluoropiperidin-1-yl)pyridine-2-carboxylic acid is sourced from PubChem (CID 156565835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).