1-[2-[(1aS,2S,7bR)-2-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-6-yl]-4-chlorophenyl]triazole-4-carboxylic acid

C26H18ClFN8O3 — CID 167222584

IUPAC1-[2-[(1aS,2S,7bR)-2-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-6-yl]-4-chlorophenyl]triazole-4-carboxylic acid
SMILESNc1ccc(-c2cnc([C@@H]3[C@H]4C[C@H]4c4cc(-c5cc(Cl)ccc5-n5cc(C(=O)O)nn5)cc(=O)n43)[nH]2)c(F)n1
InChIInChI=1S/C26H18ClFN8O3/c27-12-1-3-19(35-10-18(26(38)39)33-34-35)14(7-12)11-5-20-15-8-16(15)23(36(20)22(37)6-11)25-30-9-17(31-25)13-2-4-21(29)32-24(13)28/h1-7,9-10,15-16,23H,8H2,(H2,29,32)(H,30,31)(H,38,39)/t15-,16+,23+/m1/s1
InChIKeyGDARHOMNAASEAT-SYJLOODJSA-N
MW544.93 g/mol
LogP3.66
Rot. Bonds5

About 1-[2-[(1aS,2S,7bR)-2-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-6-yl]-4-chlorophenyl]triazole-4-carboxylic acid

1-[2-[(1aS,2S,7bR)-2-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-6-yl]-4-chlorophenyl]triazole-4-carboxylic acid (PubChem CID 167222584) has the molecular formula C26H18ClFN8O3 and a molecular weight of 544.93 g/mol. Its IUPAC name is 1-[2-[(1aS,2S,7bR)-2-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-6-yl]-4-chlorophenyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(1aS,2S,7bR)-2-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-6-yl]-4-chlorophenyl]triazole-4-carboxylic acid
PubChem CID167222584
Molecular FormulaC26H18ClFN8O3
Molecular Weight544.93 g/mol
Exact Mass544.12
IUPAC Name1-[2-[(1aS,2S,7bR)-2-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-6-yl]-4-chlorophenyl]triazole-4-carboxylic acid
SMILESNc1ccc(-c2cnc([C@@H]3[C@H]4C[C@H]4c4cc(-c5cc(Cl)ccc5-n5cc(C(=O)O)nn5)cc(=O)n43)[nH]2)c(F)n1
InChIInChI=1S/C26H18ClFN8O3/c27-12-1-3-19(35-10-18(26(38)39)33-34-35)14(7-12)11-5-20-15-8-16(15)23(36(20)22(37)6-11)25-30-9-17(31-25)13-2-4-21(29)32-24(13)28/h1-7,9-10,15-16,23H,8H2,(H2,29,32)(H,30,31)(H,38,39)/t15-,16+,23+/m1/s1
InChIKeyGDARHOMNAASEAT-SYJLOODJSA-N
XLogP3.66
TPSA157.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.93
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1aS,2S,7bR)-2-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-6-yl]-4-chlorophenyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[(1aS,2S,7bR)-2-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-6-yl]-4-chlorophenyl]triazole-4-carboxylic acid (CID 167222584) is 1-[2-[(1aS,2S,7bR)-2-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-6-yl]-4-chlorophenyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(1aS,2S,7bR)-2-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-6-yl]-4-chlorophenyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[(1aS,2S,7bR)-2-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-6-yl]-4-chlorophenyl]triazole-4-carboxylic acid is Nc1ccc(-c2cnc([C@@H]3[C@H]4C[C@H]4c4cc(-c5cc(Cl)ccc5-n5cc(C(=O)O)nn5)cc(=O)n43)[nH]2)c(F)n1.
What is the InChIKey of 1-[2-[(1aS,2S,7bR)-2-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-6-yl]-4-chlorophenyl]triazole-4-carboxylic acid?
The InChIKey is GDARHOMNAASEAT-SYJLOODJSA-N. The full InChI is InChI=1S/C26H18ClFN8O3/c27-12-1-3-19(35-10-18(26(38)39)33-34-35)14(7-12)11-5-20-15-8-16(15)23(36(20)22(37)6-11)25-30-9-17(31-25)13-2-4-21(29)32-24(13)28/h1-7,9-10,15-16,23H,8H2,(H2,29,32)(H,30,31)(H,38,39)/t15-,16+,23+/m1/s1.
What are the key properties of 1-[2-[(1aS,2S,7bR)-2-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-6-yl]-4-chlorophenyl]triazole-4-carboxylic acid?
1-[2-[(1aS,2S,7bR)-2-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-6-yl]-4-chlorophenyl]triazole-4-carboxylic acid has a molecular weight of 544.93 g/mol, XLogP of 3.66, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1aS,2S,7bR)-2-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-6-yl]-4-chlorophenyl]triazole-4-carboxylic acid is sourced from PubChem (CID 167222584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).