4-(2,5-difluorophenyl)-N-ethyl-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-1-carboximidamide

C22H31F2N7O — CID 109451373

IUPAC4-(2,5-difluorophenyl)-N-ethyl-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCn1nc2n(c1=O)CCCC2)N1CCN(c2cc(F)ccc2F)CC1
InChIInChI=1S/C22H31F2N7O/c1-2-25-21(26-9-5-11-31-22(32)30-10-4-3-6-20(30)27-31)29-14-12-28(13-15-29)19-16-17(23)7-8-18(19)24/h7-8,16H,2-6,9-15H2,1H3,(H,25,26)
InChIKeyCWUUUAZJQMNQEB-UHFFFAOYSA-N
MW447.53 g/mol
LogP1.84
Rot. Bonds6

About 4-(2,5-difluorophenyl)-N-ethyl-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-1-carboximidamide

4-(2,5-difluorophenyl)-N-ethyl-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-1-carboximidamide (PubChem CID 109451373) has the molecular formula C22H31F2N7O and a molecular weight of 447.53 g/mol. Its IUPAC name is 4-(2,5-difluorophenyl)-N-ethyl-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(2,5-difluorophenyl)-N-ethyl-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-1-carboximidamide
PubChem CID109451373
Molecular FormulaC22H31F2N7O
Molecular Weight447.53 g/mol
Exact Mass447.26
IUPAC Name4-(2,5-difluorophenyl)-N-ethyl-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCn1nc2n(c1=O)CCCC2)N1CCN(c2cc(F)ccc2F)CC1
InChIInChI=1S/C22H31F2N7O/c1-2-25-21(26-9-5-11-31-22(32)30-10-4-3-6-20(30)27-31)29-14-12-28(13-15-29)19-16-17(23)7-8-18(19)24/h7-8,16H,2-6,9-15H2,1H3,(H,25,26)
InChIKeyCWUUUAZJQMNQEB-UHFFFAOYSA-N
XLogP1.84
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-(2,5-difluorophenyl)-N'-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 109451578
4-(2,5-difluorophenyl)-N-ethyl-N'-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide
CID 109451249
N-ethyl-3,5-dimethyl-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperidine-1-carboximidamide
CID 111153611
4-ethoxy-N-ethyl-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperidine-1-carboximidamide;hydroiodide
CID 111959920
4-(2,5-difluorophenyl)-N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide
CID 109450555
4-(2,5-difluorophenyl)-N-ethyl-N'-(2-methylsulfonylethyl)piperazine-1-carboximidamide
CID 109450547
4-(2,5-difluorophenyl)-N-ethyl-N'-prop-2-ynylpiperazine-1-carboximidamide
CID 109451231
N-ethyl-3-(methoxymethyl)-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111736450
N-ethyl-3-(2-methylpropyl)-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111734444
1-ethyl-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-propan-2-ylguanidine
CID 111125003
N-ethyl-2-(2-methylphenyl)-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]morpholine-4-carboximidamide
CID 109481298
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide
CID 111920694

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-difluorophenyl)-N-ethyl-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(2,5-difluorophenyl)-N-ethyl-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-1-carboximidamide (CID 109451373) is 4-(2,5-difluorophenyl)-N-ethyl-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(2,5-difluorophenyl)-N-ethyl-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(2,5-difluorophenyl)-N-ethyl-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-1-carboximidamide is CCN/C(=N\CCCn1nc2n(c1=O)CCCC2)N1CCN(c2cc(F)ccc2F)CC1.
What is the InChIKey of 4-(2,5-difluorophenyl)-N-ethyl-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-1-carboximidamide?
The InChIKey is CWUUUAZJQMNQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F2N7O/c1-2-25-21(26-9-5-11-31-22(32)30-10-4-3-6-20(30)27-31)29-14-12-28(13-15-29)19-16-17(23)7-8-18(19)24/h7-8,16H,2-6,9-15H2,1H3,(H,25,26).
What are the key properties of 4-(2,5-difluorophenyl)-N-ethyl-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-1-carboximidamide?
4-(2,5-difluorophenyl)-N-ethyl-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-1-carboximidamide has a molecular weight of 447.53 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-difluorophenyl)-N-ethyl-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-1-carboximidamide is sourced from PubChem (CID 109451373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).