methyl 4-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-fluoropyridine-2-carboxylate

C25H19ClF2N8O3 — CID 162684180

IUPACmethyl 4-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-fluoropyridine-2-carboxylate
SMILESCOC(=O)c1nccc(-c2cnc([C@@H]3CC[C@@H]4CC(c5c(-n6cnnn6)ccc(Cl)c5F)=CC(=O)N43)[nH]2)c1F
InChIInChI=1S/C25H19ClF2N8O3/c1-39-25(38)23-21(27)14(6-7-29-23)16-10-30-24(32-16)18-4-2-13-8-12(9-19(37)36(13)18)20-17(35-11-31-33-34-35)5-3-15(26)22(20)28/h3,5-7,9-11,13,18H,2,4,8H2,1H3,(H,30,32)/t13-,18+/m1/s1
InChIKeyGZMHLWGWUWMYLQ-ACJLOTCBSA-N
MW552.93 g/mol
LogP3.68
Rot. Bonds5

About methyl 4-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-fluoropyridine-2-carboxylate

methyl 4-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-fluoropyridine-2-carboxylate (PubChem CID 162684180) has the molecular formula C25H19ClF2N8O3 and a molecular weight of 552.93 g/mol. Its IUPAC name is methyl 4-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-fluoropyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-fluoropyridine-2-carboxylate
PubChem CID162684180
Molecular FormulaC25H19ClF2N8O3
Molecular Weight552.93 g/mol
Exact Mass552.12
IUPAC Namemethyl 4-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-fluoropyridine-2-carboxylate
SMILESCOC(=O)c1nccc(-c2cnc([C@@H]3CC[C@@H]4CC(c5c(-n6cnnn6)ccc(Cl)c5F)=CC(=O)N43)[nH]2)c1F
InChIInChI=1S/C25H19ClF2N8O3/c1-39-25(38)23-21(27)14(6-7-29-23)16-10-30-24(32-16)18-4-2-13-8-12(9-19(37)36(13)18)20-17(35-11-31-33-34-35)5-3-15(26)22(20)28/h3,5-7,9-11,13,18H,2,4,8H2,1H3,(H,30,32)/t13-,18+/m1/s1
InChIKeyGZMHLWGWUWMYLQ-ACJLOTCBSA-N
XLogP3.68
TPSA131.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.93
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 4-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-fluoropyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-fluoropyridine-2-carboxylate?
The IUPAC name of methyl 4-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-fluoropyridine-2-carboxylate (CID 162684180) is methyl 4-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-fluoropyridine-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-fluoropyridine-2-carboxylate?
The canonical SMILES for methyl 4-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-fluoropyridine-2-carboxylate is COC(=O)c1nccc(-c2cnc([C@@H]3CC[C@@H]4CC(c5c(-n6cnnn6)ccc(Cl)c5F)=CC(=O)N43)[nH]2)c1F.
What is the InChIKey of methyl 4-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-fluoropyridine-2-carboxylate?
The InChIKey is GZMHLWGWUWMYLQ-ACJLOTCBSA-N. The full InChI is InChI=1S/C25H19ClF2N8O3/c1-39-25(38)23-21(27)14(6-7-29-23)16-10-30-24(32-16)18-4-2-13-8-12(9-19(37)36(13)18)20-17(35-11-31-33-34-35)5-3-15(26)22(20)28/h3,5-7,9-11,13,18H,2,4,8H2,1H3,(H,30,32)/t13-,18+/m1/s1.
What are the key properties of methyl 4-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-fluoropyridine-2-carboxylate?
methyl 4-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-fluoropyridine-2-carboxylate has a molecular weight of 552.93 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-fluoropyridine-2-carboxylate is sourced from PubChem (CID 162684180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).