2-[2-(3-chloro-7H-cyclopenta[b]pyridin-5-yl)ethyl]-1-(diaminomethylidene)guanidine;2,2,2-trifluoroacetaldehyde

C14H16ClF3N6O — CID 158913037

IUPAC2-[2-(3-chloro-7H-cyclopenta[b]pyridin-5-yl)ethyl]-1-(diaminomethylidene)guanidine;2,2,2-trifluoroacetaldehyde
SMILESNC(N)=N/C(N)=N/CCC1=CCc2ncc(Cl)cc21.O=CC(F)(F)F
InChIInChI=1S/C12H15ClN6.C2HF3O/c13-8-5-9-7(1-2-10(9)18-6-8)3-4-17-12(16)19-11(14)15;3-2(4,5)1-6/h1,5-6H,2-4H2,(H6,14,15,16,17,19);1H
InChIKeyJGWRMMDZXFAKMV-UHFFFAOYSA-N
MW376.77 g/mol
LogP1.40
Rot. Bonds3

About 2-[2-(3-chloro-7H-cyclopenta[b]pyridin-5-yl)ethyl]-1-(diaminomethylidene)guanidine;2,2,2-trifluoroacetaldehyde

2-[2-(3-chloro-7H-cyclopenta[b]pyridin-5-yl)ethyl]-1-(diaminomethylidene)guanidine;2,2,2-trifluoroacetaldehyde (PubChem CID 158913037) has the molecular formula C14H16ClF3N6O and a molecular weight of 376.77 g/mol. Its IUPAC name is 2-[2-(3-chloro-7H-cyclopenta[b]pyridin-5-yl)ethyl]-1-(diaminomethylidene)guanidine;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name2-[2-(3-chloro-7H-cyclopenta[b]pyridin-5-yl)ethyl]-1-(diaminomethylidene)guanidine;2,2,2-trifluoroacetaldehyde
PubChem CID158913037
Molecular FormulaC14H16ClF3N6O
Molecular Weight376.77 g/mol
Exact Mass376.10
IUPAC Name2-[2-(3-chloro-7H-cyclopenta[b]pyridin-5-yl)ethyl]-1-(diaminomethylidene)guanidine;2,2,2-trifluoroacetaldehyde
SMILESNC(N)=N/C(N)=N/CCC1=CCc2ncc(Cl)cc21.O=CC(F)(F)F
InChIInChI=1S/C12H15ClN6.C2HF3O/c13-8-5-9-7(1-2-10(9)18-6-8)3-4-17-12(16)19-11(14)15;3-2(4,5)1-6/h1,5-6H,2-4H2,(H6,14,15,16,17,19);1H
InChIKeyJGWRMMDZXFAKMV-UHFFFAOYSA-N
XLogP1.40
TPSA132.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.77
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[N'-[2-(2-fluoro-7H-cyclopenta[b]pyridin-5-yl)ethyl]carbamimidoyl]-1,1-dimethylguanidine
CID 159763293
2-[2-(4-chloro-2-methoxyphenyl)ethyl]-1-(diaminomethylidene)guanidine;hydrochloride
CID 162339868
2-[5-[[amino-(diaminomethylideneamino)methylidene]amino]pentyl]-1-(diaminomethylidene)guanidine
CID 22639468
2-[7-[[amino-(diaminomethylideneamino)methylidene]amino]heptyl]-1-(diaminomethylidene)guanidine
CID 22639457
2-[6-[[amino-(diaminomethylideneamino)methylidene]amino]hexyl]-1-(diaminomethylidene)guanidine
CID 516375
2-[2-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]ethyl]-1-[amino-(4-chloroanilino)methylidene]guanidine
CID 70500438
2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;fluorophosphonic acid
CID 173070773
2-[N'-[6-[[amino-(diaminomethylideneamino)methylidene]amino]hexyl]carbamimidoyl]-1,3-bis(4-chlorophenyl)guanidine;dihydrochloride
CID 20843964
2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine dichloride
CID 85066607
2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;formaldehyde;urea
CID 174805823
(1E)-1-[amino-(4-chloroanilino)methylidene]-2-(2-phenylethyl)guanidine
CID 134125827
1-(diaminomethylidene)-2-[2-(4,5,6-trifluoro-1,8-dihydrocyclohepta[b]pyrrol-3-yl)ethyl]guanidine
CID 134604113

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloro-7H-cyclopenta[b]pyridin-5-yl)ethyl]-1-(diaminomethylidene)guanidine;2,2,2-trifluoroacetaldehyde?
The IUPAC name of 2-[2-(3-chloro-7H-cyclopenta[b]pyridin-5-yl)ethyl]-1-(diaminomethylidene)guanidine;2,2,2-trifluoroacetaldehyde (CID 158913037) is 2-[2-(3-chloro-7H-cyclopenta[b]pyridin-5-yl)ethyl]-1-(diaminomethylidene)guanidine;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for 2-[2-(3-chloro-7H-cyclopenta[b]pyridin-5-yl)ethyl]-1-(diaminomethylidene)guanidine;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for 2-[2-(3-chloro-7H-cyclopenta[b]pyridin-5-yl)ethyl]-1-(diaminomethylidene)guanidine;2,2,2-trifluoroacetaldehyde is NC(N)=N/C(N)=N/CCC1=CCc2ncc(Cl)cc21.O=CC(F)(F)F.
What is the InChIKey of 2-[2-(3-chloro-7H-cyclopenta[b]pyridin-5-yl)ethyl]-1-(diaminomethylidene)guanidine;2,2,2-trifluoroacetaldehyde?
The InChIKey is JGWRMMDZXFAKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN6.C2HF3O/c13-8-5-9-7(1-2-10(9)18-6-8)3-4-17-12(16)19-11(14)15;3-2(4,5)1-6/h1,5-6H,2-4H2,(H6,14,15,16,17,19);1H.
What are the key properties of 2-[2-(3-chloro-7H-cyclopenta[b]pyridin-5-yl)ethyl]-1-(diaminomethylidene)guanidine;2,2,2-trifluoroacetaldehyde?
2-[2-(3-chloro-7H-cyclopenta[b]pyridin-5-yl)ethyl]-1-(diaminomethylidene)guanidine;2,2,2-trifluoroacetaldehyde has a molecular weight of 376.77 g/mol, XLogP of 1.40, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloro-7H-cyclopenta[b]pyridin-5-yl)ethyl]-1-(diaminomethylidene)guanidine;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158913037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).