4-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1,1,8,8,8a-pentadeuterio-5-oxo-2,3-dihydroindolizin-3-yl]-1H-imidazol-5-yl]-3-fluoropyridine-2-carboxylic acid

C24H17ClF2N8O3 — CID 162681157

IUPAC4-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1,1,8,8,8a-pentadeuterio-5-oxo-2,3-dihydroindolizin-3-yl]-1H-imidazol-5-yl]-3-fluoropyridine-2-carboxylic acid
SMILES[2H]C1([2H])C[C@@H](c2ncc(-c3ccnc(C(=O)O)c3F)[nH]2)N2C(=O)C=C(c3c(-n4cnnn4)ccc(Cl)c3F)C([2H])([2H])[C@]21[2H]
InChIInChI=1S/C24H17ClF2N8O3/c25-14-2-4-16(34-10-30-32-33-34)19(21(14)27)11-7-12-1-3-17(35(12)18(36)8-11)23-29-9-15(31-23)13-5-6-28-22(20(13)26)24(37)38/h2,4-6,8-10,12,17H,1,3,7H2,(H,29,31)(H,37,38)/t12-,17+/m1/s1/i1D2,7D2,12D
InChIKeyFSOFQVIEIFGWHM-RGZDOMPGSA-N
MW543.93 g/mol
LogP3.60
Rot. Bonds5

About 4-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1,1,8,8,8a-pentadeuterio-5-oxo-2,3-dihydroindolizin-3-yl]-1H-imidazol-5-yl]-3-fluoropyridine-2-carboxylic acid

4-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1,1,8,8,8a-pentadeuterio-5-oxo-2,3-dihydroindolizin-3-yl]-1H-imidazol-5-yl]-3-fluoropyridine-2-carboxylic acid (PubChem CID 162681157) has the molecular formula C24H17ClF2N8O3 and a molecular weight of 543.93 g/mol. Its IUPAC name is 4-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1,1,8,8,8a-pentadeuterio-5-oxo-2,3-dihydroindolizin-3-yl]-1H-imidazol-5-yl]-3-fluoropyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1,1,8,8,8a-pentadeuterio-5-oxo-2,3-dihydroindolizin-3-yl]-1H-imidazol-5-yl]-3-fluoropyridine-2-carboxylic acid
PubChem CID162681157
Molecular FormulaC24H17ClF2N8O3
Molecular Weight543.93 g/mol
Exact Mass543.14
IUPAC Name4-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1,1,8,8,8a-pentadeuterio-5-oxo-2,3-dihydroindolizin-3-yl]-1H-imidazol-5-yl]-3-fluoropyridine-2-carboxylic acid
SMILES[2H]C1([2H])C[C@@H](c2ncc(-c3ccnc(C(=O)O)c3F)[nH]2)N2C(=O)C=C(c3c(-n4cnnn4)ccc(Cl)c3F)C([2H])([2H])[C@]21[2H]
InChIInChI=1S/C24H17ClF2N8O3/c25-14-2-4-16(34-10-30-32-33-34)19(21(14)27)11-7-12-1-3-17(35(12)18(36)8-11)23-29-9-15(31-23)13-5-6-28-22(20(13)26)24(37)38/h2,4-6,8-10,12,17H,1,3,7H2,(H,29,31)(H,37,38)/t12-,17+/m1/s1/i1D2,7D2,12D
InChIKeyFSOFQVIEIFGWHM-RGZDOMPGSA-N
XLogP3.60
TPSA142.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.93
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1,1,8,8,8a-pentadeuterio-5-oxo-2,3-dihydroindolizin-3-yl]-1H-imidazol-5-yl]-3-fluoropyridine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1,1,8,8,8a-pentadeuterio-5-oxo-2,3-dihydroindolizin-3-yl]-1H-imidazol-5-yl]-3-fluoropyridine-2-carboxylic acid?
The IUPAC name of 4-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1,1,8,8,8a-pentadeuterio-5-oxo-2,3-dihydroindolizin-3-yl]-1H-imidazol-5-yl]-3-fluoropyridine-2-carboxylic acid (CID 162681157) is 4-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1,1,8,8,8a-pentadeuterio-5-oxo-2,3-dihydroindolizin-3-yl]-1H-imidazol-5-yl]-3-fluoropyridine-2-carboxylic acid.
What is the SMILES notation for 4-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1,1,8,8,8a-pentadeuterio-5-oxo-2,3-dihydroindolizin-3-yl]-1H-imidazol-5-yl]-3-fluoropyridine-2-carboxylic acid?
The canonical SMILES for 4-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1,1,8,8,8a-pentadeuterio-5-oxo-2,3-dihydroindolizin-3-yl]-1H-imidazol-5-yl]-3-fluoropyridine-2-carboxylic acid is [2H]C1([2H])C[C@@H](c2ncc(-c3ccnc(C(=O)O)c3F)[nH]2)N2C(=O)C=C(c3c(-n4cnnn4)ccc(Cl)c3F)C([2H])([2H])[C@]21[2H].
What is the InChIKey of 4-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1,1,8,8,8a-pentadeuterio-5-oxo-2,3-dihydroindolizin-3-yl]-1H-imidazol-5-yl]-3-fluoropyridine-2-carboxylic acid?
The InChIKey is FSOFQVIEIFGWHM-RGZDOMPGSA-N. The full InChI is InChI=1S/C24H17ClF2N8O3/c25-14-2-4-16(34-10-30-32-33-34)19(21(14)27)11-7-12-1-3-17(35(12)18(36)8-11)23-29-9-15(31-23)13-5-6-28-22(20(13)26)24(37)38/h2,4-6,8-10,12,17H,1,3,7H2,(H,29,31)(H,37,38)/t12-,17+/m1/s1/i1D2,7D2,12D.
What are the key properties of 4-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1,1,8,8,8a-pentadeuterio-5-oxo-2,3-dihydroindolizin-3-yl]-1H-imidazol-5-yl]-3-fluoropyridine-2-carboxylic acid?
4-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1,1,8,8,8a-pentadeuterio-5-oxo-2,3-dihydroindolizin-3-yl]-1H-imidazol-5-yl]-3-fluoropyridine-2-carboxylic acid has a molecular weight of 543.93 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1,1,8,8,8a-pentadeuterio-5-oxo-2,3-dihydroindolizin-3-yl]-1H-imidazol-5-yl]-3-fluoropyridine-2-carboxylic acid is sourced from PubChem (CID 162681157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).