[2-[7-(3,5-difluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octane-4-carboximidoyl]-5-fluoroanilino] (NZ)-N-(aminomethylidene)-N'-hydroxycarbamimidothioate

C20H21F3N8OS — CID 170607881

IUPAC[2-[7-(3,5-difluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octane-4-carboximidoyl]-5-fluoroanilino] (NZ)-N-(aminomethylidene)-N'-hydroxycarbamimidothioate
SMILES[H]/N=C(\c1ccc(F)cc1NSC(/N=C\N)=N/O)N1CCN(c2ncc(F)cc2F)CC12CC2
InChIInChI=1S/C20H21F3N8OS/c21-12-1-2-14(16(8-12)29-33-19(28-32)27-11-24)17(25)31-6-5-30(10-20(31)3-4-20)18-15(23)7-13(22)9-26-18/h1-2,7-9,11,25,29,32H,3-6,10H2,(H2,24,27,28)/b25-17+
InChIKeyLFUFEVBELMNMJC-KOEQRZSOSA-N
MW478.50 g/mol
LogP2.97
Rot. Bonds4

About [2-[7-(3,5-difluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octane-4-carboximidoyl]-5-fluoroanilino] (NZ)-N-(aminomethylidene)-N'-hydroxycarbamimidothioate

[2-[7-(3,5-difluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octane-4-carboximidoyl]-5-fluoroanilino] (NZ)-N-(aminomethylidene)-N'-hydroxycarbamimidothioate (PubChem CID 170607881) has the molecular formula C20H21F3N8OS and a molecular weight of 478.50 g/mol. Its IUPAC name is [2-[7-(3,5-difluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octane-4-carboximidoyl]-5-fluoroanilino] (NZ)-N-(aminomethylidene)-N'-hydroxycarbamimidothioate.

Molecular Properties

Compound Name[2-[7-(3,5-difluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octane-4-carboximidoyl]-5-fluoroanilino] (NZ)-N-(aminomethylidene)-N'-hydroxycarbamimidothioate
PubChem CID170607881
Molecular FormulaC20H21F3N8OS
Molecular Weight478.50 g/mol
Exact Mass478.15
IUPAC Name[2-[7-(3,5-difluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octane-4-carboximidoyl]-5-fluoroanilino] (NZ)-N-(aminomethylidene)-N'-hydroxycarbamimidothioate
SMILES[H]/N=C(\c1ccc(F)cc1NSC(/N=C\N)=N/O)N1CCN(c2ncc(F)cc2F)CC12CC2
InChIInChI=1S/C20H21F3N8OS/c21-12-1-2-14(16(8-12)29-33-19(28-32)27-11-24)17(25)31-6-5-30(10-20(31)3-4-20)18-15(23)7-13(22)9-26-18/h1-2,7-9,11,25,29,32H,3-6,10H2,(H2,24,27,28)/b25-17+
InChIKeyLFUFEVBELMNMJC-KOEQRZSOSA-N
XLogP2.97
TPSA126.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-[7-(3,5-difluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octane-4-carboximidoyl]-5-fluoroanilino] (NZ)-N-(aminomethylidene)-N'-hydroxycarbamimidothioate with MolForge

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Related Compounds

N-[(Z)-[(2,6-dichloro-4-fluorophenyl)-[7-(3,5-difluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octan-4-yl]methylidene]amino]-4-methylbenzenesulfonamide
CID 170607539
1-(3,5-difluoro-2-pyridinyl)piperidine-4-carboximidamide
CID 112675528
N-[3-fluoro-2-[7-(5-fluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octane-4-carboximidoyl]phenyl]-4-methylbenzenesulfonamide
CID 170608051
N-[2-[1-[7-(3,5-difluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octan-4-yl]ethenyl]-3,6-difluorophenyl]-1H-pyrrole-3-sulfinamide
CID 170608061
1-(3,5-difluoro-2-pyridinyl)piperidine-3-carboximidamide
CID 112675527
[1-(3,5-difluoro-2-pyridinyl)-4-methylpiperidin-4-yl]methanamine
CID 107160431
1-(3,5-difluoro-2-pyridinyl)piperidin-4-ol
CID 112676295
5-fluoro-2-(3-methoxy-3-methylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 114034557
8-(3,5-difluoro-2-pyridinyl)-1,4-dioxa-8-azaspiro[4.5]decane
CID 112675459
1-(3,5-difluoro-2-pyridinyl)piperidine-4-carbaldehyde
CID 112676509
1-(3,5-difluoro-2-pyridinyl)-3-ethylazetidin-3-amine
CID 112676655
N-[(Z)-[[7-(5-chloro-3-fluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octan-4-yl]-(4-chloro-2-methyl-3-pyridinyl)methylidene]amino]-4-methylbenzenesulfinamide
CID 170607896

Frequently Asked Questions

What is the IUPAC name of [2-[7-(3,5-difluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octane-4-carboximidoyl]-5-fluoroanilino] (NZ)-N-(aminomethylidene)-N'-hydroxycarbamimidothioate?
The IUPAC name of [2-[7-(3,5-difluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octane-4-carboximidoyl]-5-fluoroanilino] (NZ)-N-(aminomethylidene)-N'-hydroxycarbamimidothioate (CID 170607881) is [2-[7-(3,5-difluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octane-4-carboximidoyl]-5-fluoroanilino] (NZ)-N-(aminomethylidene)-N'-hydroxycarbamimidothioate.
What is the SMILES notation for [2-[7-(3,5-difluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octane-4-carboximidoyl]-5-fluoroanilino] (NZ)-N-(aminomethylidene)-N'-hydroxycarbamimidothioate?
The canonical SMILES for [2-[7-(3,5-difluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octane-4-carboximidoyl]-5-fluoroanilino] (NZ)-N-(aminomethylidene)-N'-hydroxycarbamimidothioate is [H]/N=C(\c1ccc(F)cc1NSC(/N=C\N)=N/O)N1CCN(c2ncc(F)cc2F)CC12CC2.
What is the InChIKey of [2-[7-(3,5-difluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octane-4-carboximidoyl]-5-fluoroanilino] (NZ)-N-(aminomethylidene)-N'-hydroxycarbamimidothioate?
The InChIKey is LFUFEVBELMNMJC-KOEQRZSOSA-N. The full InChI is InChI=1S/C20H21F3N8OS/c21-12-1-2-14(16(8-12)29-33-19(28-32)27-11-24)17(25)31-6-5-30(10-20(31)3-4-20)18-15(23)7-13(22)9-26-18/h1-2,7-9,11,25,29,32H,3-6,10H2,(H2,24,27,28)/b25-17+.
What are the key properties of [2-[7-(3,5-difluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octane-4-carboximidoyl]-5-fluoroanilino] (NZ)-N-(aminomethylidene)-N'-hydroxycarbamimidothioate?
[2-[7-(3,5-difluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octane-4-carboximidoyl]-5-fluoroanilino] (NZ)-N-(aminomethylidene)-N'-hydroxycarbamimidothioate has a molecular weight of 478.50 g/mol, XLogP of 2.97, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[7-(3,5-difluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octane-4-carboximidoyl]-5-fluoroanilino] (NZ)-N-(aminomethylidene)-N'-hydroxycarbamimidothioate is sourced from PubChem (CID 170607881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).