6-chloro-N-(3,3-difluoroazetidin-1-yl)-5-piperazin-1-ylpyridine-2-carboxamide

C13H16ClF2N5O — CID 178131806

IUPAC6-chloro-N-(3,3-difluoroazetidin-1-yl)-5-piperazin-1-ylpyridine-2-carboxamide
SMILESO=C(NN1CC(F)(F)C1)c1ccc(N2CCNCC2)c(Cl)n1
InChIInChI=1S/C13H16ClF2N5O/c14-11-10(20-5-3-17-4-6-20)2-1-9(18-11)12(22)19-21-7-13(15,16)8-21/h1-2,17H,3-8H2,(H,19,22)
InChIKeyATCDKSJNJMFQHZ-UHFFFAOYSA-N
MW331.75 g/mol
LogP0.74
Rot. Bonds3

About 6-chloro-N-(3,3-difluoroazetidin-1-yl)-5-piperazin-1-ylpyridine-2-carboxamide

6-chloro-N-(3,3-difluoroazetidin-1-yl)-5-piperazin-1-ylpyridine-2-carboxamide (PubChem CID 178131806) has the molecular formula C13H16ClF2N5O and a molecular weight of 331.75 g/mol. Its IUPAC name is 6-chloro-N-(3,3-difluoroazetidin-1-yl)-5-piperazin-1-ylpyridine-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-(3,3-difluoroazetidin-1-yl)-5-piperazin-1-ylpyridine-2-carboxamide
PubChem CID178131806
Molecular FormulaC13H16ClF2N5O
Molecular Weight331.75 g/mol
Exact Mass331.10
IUPAC Name6-chloro-N-(3,3-difluoroazetidin-1-yl)-5-piperazin-1-ylpyridine-2-carboxamide
SMILESO=C(NN1CC(F)(F)C1)c1ccc(N2CCNCC2)c(Cl)n1
InChIInChI=1S/C13H16ClF2N5O/c14-11-10(20-5-3-17-4-6-20)2-1-9(18-11)12(22)19-21-7-13(15,16)8-21/h1-2,17H,3-8H2,(H,19,22)
InChIKeyATCDKSJNJMFQHZ-UHFFFAOYSA-N
XLogP0.74
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.75
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

6-chloro-5-piperazin-1-yl-N-pyrrolidin-1-ylpyridine-2-carboxamide
CID 178131938
6-chloro-N-(3,3-difluoroazetidin-1-yl)-5-[4-[(3-ethyl-8-fluoro-2-oxo-1H-quinolin-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide
CID 178131756
ethane;6-fluoro-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide
CID 168900115
6-chloro-N-methyl-5-piperidin-1-ylpyridine-2-carboxamide
CID 172815704
N-methyl-5-piperazin-1-yl-6-(trifluoromethyl)pyridine-2-carboxamide;hydrochloride
CID 168957491
6-cyano-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide
CID 166021778
N-chloro-6-fluoro-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide
CID 176885546
3-chloro-N-(1-methylcyclopropyl)-4-piperazin-1-ylbenzamide
CID 135187431
6-fluoro-N-[(3R)-oxolan-3-yl]-5-piperazin-1-ylpyridine-2-carboxamide
CID 171559656
2-chloro-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide
CID 143750716
3-chloro-N-methyl-4-piperazin-1-ylbenzamide;hydrochloride
CID 66777061
N-(4-piperazin-1-yl-3-pyridinyl)-6-pyridin-4-ylpyridine-2-carboxamide
CID 25176181

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(3,3-difluoroazetidin-1-yl)-5-piperazin-1-ylpyridine-2-carboxamide?
The IUPAC name of 6-chloro-N-(3,3-difluoroazetidin-1-yl)-5-piperazin-1-ylpyridine-2-carboxamide (CID 178131806) is 6-chloro-N-(3,3-difluoroazetidin-1-yl)-5-piperazin-1-ylpyridine-2-carboxamide.
What is the SMILES notation for 6-chloro-N-(3,3-difluoroazetidin-1-yl)-5-piperazin-1-ylpyridine-2-carboxamide?
The canonical SMILES for 6-chloro-N-(3,3-difluoroazetidin-1-yl)-5-piperazin-1-ylpyridine-2-carboxamide is O=C(NN1CC(F)(F)C1)c1ccc(N2CCNCC2)c(Cl)n1.
What is the InChIKey of 6-chloro-N-(3,3-difluoroazetidin-1-yl)-5-piperazin-1-ylpyridine-2-carboxamide?
The InChIKey is ATCDKSJNJMFQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF2N5O/c14-11-10(20-5-3-17-4-6-20)2-1-9(18-11)12(22)19-21-7-13(15,16)8-21/h1-2,17H,3-8H2,(H,19,22).
What are the key properties of 6-chloro-N-(3,3-difluoroazetidin-1-yl)-5-piperazin-1-ylpyridine-2-carboxamide?
6-chloro-N-(3,3-difluoroazetidin-1-yl)-5-piperazin-1-ylpyridine-2-carboxamide has a molecular weight of 331.75 g/mol, XLogP of 0.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(3,3-difluoroazetidin-1-yl)-5-piperazin-1-ylpyridine-2-carboxamide is sourced from PubChem (CID 178131806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).