4-[5-(3-chloro-4-fluoroanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde

C17H16ClFN4O2 — CID 109230809

IUPAC4-[5-(3-chloro-4-fluoroanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)c2cncc(Nc3ccc(F)c(Cl)c3)c2)CC1
InChIInChI=1S/C17H16ClFN4O2/c18-15-8-13(1-2-16(15)19)21-14-7-12(9-20-10-14)17(25)23-5-3-22(11-24)4-6-23/h1-2,7-11,21H,3-6H2
InChIKeyKNMPGFNAFCKSHJ-UHFFFAOYSA-N
MW362.79 g/mol
LogP2.53
Rot. Bonds4

About 4-[5-(3-chloro-4-fluoroanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde

4-[5-(3-chloro-4-fluoroanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde (PubChem CID 109230809) has the molecular formula C17H16ClFN4O2 and a molecular weight of 362.79 g/mol. Its IUPAC name is 4-[5-(3-chloro-4-fluoroanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[5-(3-chloro-4-fluoroanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde
PubChem CID109230809
Molecular FormulaC17H16ClFN4O2
Molecular Weight362.79 g/mol
Exact Mass362.09
IUPAC Name4-[5-(3-chloro-4-fluoroanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)c2cncc(Nc3ccc(F)c(Cl)c3)c2)CC1
InChIInChI=1S/C17H16ClFN4O2/c18-15-8-13(1-2-16(15)19)21-14-7-12(9-20-10-14)17(25)23-5-3-22(11-24)4-6-23/h1-2,7-11,21H,3-6H2
InChIKeyKNMPGFNAFCKSHJ-UHFFFAOYSA-N
XLogP2.53
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.79
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-[5-(4-fluoroanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde
CID 109230801
4-[5-(3,5-dichloroanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde
CID 109230853
4-[5-(4-bromoanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde
CID 109230813
4-[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carbonyl]piperazine-1-carbaldehyde
CID 109230844
4-[5-(3-chloro-4-fluoroanilino)pyrazine-2-carbonyl]piperazine-1-carbaldehyde
CID 109278818
[5-(3,4-dichloroanilino)-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 109230218
[5-(3,4-dichloroanilino)-3-pyridinyl]-piperidin-1-ylmethanone
CID 109226426
1-[4-[5-(4-chloroanilino)pyridine-3-carbonyl]piperazin-1-yl]ethanone
CID 109231098
[5-(3,4-difluoroanilino)-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109225687
[5-(3,4-difluoroanilino)-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 109230234
[5-(3-chloro-4-methylanilino)-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109225614
4-[5-(2-bromoanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde
CID 109230841

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-chloro-4-fluoroanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[5-(3-chloro-4-fluoroanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde (CID 109230809) is 4-[5-(3-chloro-4-fluoroanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[5-(3-chloro-4-fluoroanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[5-(3-chloro-4-fluoroanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde is O=CN1CCN(C(=O)c2cncc(Nc3ccc(F)c(Cl)c3)c2)CC1.
What is the InChIKey of 4-[5-(3-chloro-4-fluoroanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde?
The InChIKey is KNMPGFNAFCKSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN4O2/c18-15-8-13(1-2-16(15)19)21-14-7-12(9-20-10-14)17(25)23-5-3-22(11-24)4-6-23/h1-2,7-11,21H,3-6H2.
What are the key properties of 4-[5-(3-chloro-4-fluoroanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde?
4-[5-(3-chloro-4-fluoroanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde has a molecular weight of 362.79 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-chloro-4-fluoroanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 109230809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).