N-(1-aminoethylidene)-6-(2-amino-3-fluoro-4-pyridinyl)-1-(8-chloro-5-fluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboximidamide

C25H19ClF2N8 — CID 142311575

IUPACN-(1-aminoethylidene)-6-(2-amino-3-fluoro-4-pyridinyl)-1-(8-chloro-5-fluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboximidamide
SMILES[H]/N=C(\N=C(/C)N)c1cc(-c2ccnc(N)c2F)cc2c1nc(C)n2-c1ccnc2c(Cl)ccc(F)c12
InChIInChI=1S/C25H19ClF2N8/c1-11(29)34-24(30)15-9-13(14-5-7-33-25(31)21(14)28)10-19-22(15)35-12(2)36(19)18-6-8-32-23-16(26)3-4-17(27)20(18)23/h3-10H,1-2H3,(H2,31,33)(H3,29,30,34)
InChIKeyJWBLPBOBSUEVLK-UHFFFAOYSA-N
MW504.93 g/mol
LogP5.16
Rot. Bonds3

About N-(1-aminoethylidene)-6-(2-amino-3-fluoro-4-pyridinyl)-1-(8-chloro-5-fluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboximidamide

N-(1-aminoethylidene)-6-(2-amino-3-fluoro-4-pyridinyl)-1-(8-chloro-5-fluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboximidamide (PubChem CID 142311575) has the molecular formula C25H19ClF2N8 and a molecular weight of 504.93 g/mol. Its IUPAC name is N-(1-aminoethylidene)-6-(2-amino-3-fluoro-4-pyridinyl)-1-(8-chloro-5-fluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboximidamide.

Molecular Properties

Compound NameN-(1-aminoethylidene)-6-(2-amino-3-fluoro-4-pyridinyl)-1-(8-chloro-5-fluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboximidamide
PubChem CID142311575
Molecular FormulaC25H19ClF2N8
Molecular Weight504.93 g/mol
Exact Mass504.14
IUPAC NameN-(1-aminoethylidene)-6-(2-amino-3-fluoro-4-pyridinyl)-1-(8-chloro-5-fluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboximidamide
SMILES[H]/N=C(\N=C(/C)N)c1cc(-c2ccnc(N)c2F)cc2c1nc(C)n2-c1ccnc2c(Cl)ccc(F)c12
InChIInChI=1S/C25H19ClF2N8/c1-11(29)34-24(30)15-9-13(14-5-7-33-25(31)21(14)28)10-19-22(15)35-12(2)36(19)18-6-8-32-23-16(26)3-4-17(27)20(18)23/h3-10H,1-2H3,(H2,31,33)(H3,29,30,34)
InChIKeyJWBLPBOBSUEVLK-UHFFFAOYSA-N
XLogP5.16
TPSA131.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.93
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-aminoethylidene)-6-(2-amino-3-fluoro-4-pyridinyl)-1-(8-chloro-5-fluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboximidamide?
The IUPAC name of N-(1-aminoethylidene)-6-(2-amino-3-fluoro-4-pyridinyl)-1-(8-chloro-5-fluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboximidamide (CID 142311575) is N-(1-aminoethylidene)-6-(2-amino-3-fluoro-4-pyridinyl)-1-(8-chloro-5-fluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboximidamide.
What is the SMILES notation for N-(1-aminoethylidene)-6-(2-amino-3-fluoro-4-pyridinyl)-1-(8-chloro-5-fluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboximidamide?
The canonical SMILES for N-(1-aminoethylidene)-6-(2-amino-3-fluoro-4-pyridinyl)-1-(8-chloro-5-fluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboximidamide is [H]/N=C(\N=C(/C)N)c1cc(-c2ccnc(N)c2F)cc2c1nc(C)n2-c1ccnc2c(Cl)ccc(F)c12.
What is the InChIKey of N-(1-aminoethylidene)-6-(2-amino-3-fluoro-4-pyridinyl)-1-(8-chloro-5-fluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboximidamide?
The InChIKey is JWBLPBOBSUEVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF2N8/c1-11(29)34-24(30)15-9-13(14-5-7-33-25(31)21(14)28)10-19-22(15)35-12(2)36(19)18-6-8-32-23-16(26)3-4-17(27)20(18)23/h3-10H,1-2H3,(H2,31,33)(H3,29,30,34).
What are the key properties of N-(1-aminoethylidene)-6-(2-amino-3-fluoro-4-pyridinyl)-1-(8-chloro-5-fluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboximidamide?
N-(1-aminoethylidene)-6-(2-amino-3-fluoro-4-pyridinyl)-1-(8-chloro-5-fluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboximidamide has a molecular weight of 504.93 g/mol, XLogP of 5.16, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminoethylidene)-6-(2-amino-3-fluoro-4-pyridinyl)-1-(8-chloro-5-fluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboximidamide is sourced from PubChem (CID 142311575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).