3,5-diamino-6-chloro-N-[N'-[1-[(4-fluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]pyrazine-2-carboxamide

C20H25ClFN8O+ — CID 123828144

IUPAC3,5-diamino-6-chloro-N-[N'-[1-[(4-fluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]pyrazine-2-carboxamide
SMILESN/C(=N\C1C[N+]2(Cc3ccc(F)cc3)CCC1CC2)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C20H24ClFN8O/c21-16-18(24)28-17(23)15(27-16)19(31)29-20(25)26-14-10-30(7-5-12(14)6-8-30)9-11-1-3-13(22)4-2-11/h1-4,12,14H,5-10H2,(H6-,23,24,25,26,28,29,31)/p+1
InChIKeyMLUYRLKZDSIDES-UHFFFAOYSA-O
MW447.93 g/mol
LogP1.29
Rot. Bonds4

About 3,5-diamino-6-chloro-N-[N'-[1-[(4-fluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[N'-[1-[(4-fluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 123828144) has the molecular formula C20H25ClFN8O+ and a molecular weight of 447.93 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[1-[(4-fluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[N'-[1-[(4-fluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]pyrazine-2-carboxamide
PubChem CID123828144
Molecular FormulaC20H25ClFN8O+
Molecular Weight447.93 g/mol
Exact Mass447.18
IUPAC Name3,5-diamino-6-chloro-N-[N'-[1-[(4-fluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]pyrazine-2-carboxamide
SMILESN/C(=N\C1C[N+]2(Cc3ccc(F)cc3)CCC1CC2)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C20H24ClFN8O/c21-16-18(24)28-17(23)15(27-16)19(31)29-20(25)26-14-10-30(7-5-12(14)6-8-30)9-11-1-3-13(22)4-2-11/h1-4,12,14H,5-10H2,(H6-,23,24,25,26,28,29,31)/p+1
InChIKeyMLUYRLKZDSIDES-UHFFFAOYSA-O
XLogP1.29
TPSA145.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.93
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[N'-[1-[(4-fluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[1-[(4-fluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]pyrazine-2-carboxamide (CID 123828144) is 3,5-diamino-6-chloro-N-[N'-[1-[(4-fluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-[1-[(4-fluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[1-[(4-fluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]pyrazine-2-carboxamide is N/C(=N\C1C[N+]2(Cc3ccc(F)cc3)CCC1CC2)NC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-[1-[(4-fluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]pyrazine-2-carboxamide?
The InChIKey is MLUYRLKZDSIDES-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24ClFN8O/c21-16-18(24)28-17(23)15(27-16)19(31)29-20(25)26-14-10-30(7-5-12(14)6-8-30)9-11-1-3-13(22)4-2-11/h1-4,12,14H,5-10H2,(H6-,23,24,25,26,28,29,31)/p+1.
What are the key properties of 3,5-diamino-6-chloro-N-[N'-[1-[(4-fluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[N'-[1-[(4-fluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 447.93 g/mol, XLogP of 1.29, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[N'-[1-[(4-fluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 123828144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).