4-[2-[(3S)-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]-2-fluorobenzoic acid

C25H18ClF2N7O3 — CID 169058629

IUPAC4-[2-[(3S)-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]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2cnc([C@@H]3CCC4CC(c5c(-n6cnnn6)ccc(Cl)c5F)=CC(=O)N43)[nH]2)cc1F
InChIInChI=1S/C25H18ClF2N7O3/c26-16-4-6-19(34-11-30-32-33-34)22(23(16)28)13-7-14-2-5-20(35(14)21(36)9-13)24-29-10-18(31-24)12-1-3-15(25(37)38)17(27)8-12/h1,3-4,6,8-11,14,20H,2,5,7H2,(H,29,31)(H,37,38)/t14?,20-/m0/s1
InChIKeyNRRCXEFBWTVUMX-LGTGAQBVSA-N
MW537.91 g/mol
LogP4.20
Rot. Bonds5

About 4-[2-[(3S)-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]-2-fluorobenzoic acid

4-[2-[(3S)-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]-2-fluorobenzoic acid (PubChem CID 169058629) has the molecular formula C25H18ClF2N7O3 and a molecular weight of 537.91 g/mol. Its IUPAC name is 4-[2-[(3S)-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]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[2-[(3S)-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]-2-fluorobenzoic acid
PubChem CID169058629
Molecular FormulaC25H18ClF2N7O3
Molecular Weight537.91 g/mol
Exact Mass537.11
IUPAC Name4-[2-[(3S)-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]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2cnc([C@@H]3CCC4CC(c5c(-n6cnnn6)ccc(Cl)c5F)=CC(=O)N43)[nH]2)cc1F
InChIInChI=1S/C25H18ClF2N7O3/c26-16-4-6-19(34-11-30-32-33-34)22(23(16)28)13-7-14-2-5-20(35(14)21(36)9-13)24-29-10-18(31-24)12-1-3-15(25(37)38)17(27)8-12/h1,3-4,6,8-11,14,20H,2,5,7H2,(H,29,31)(H,37,38)/t14?,20-/m0/s1
InChIKeyNRRCXEFBWTVUMX-LGTGAQBVSA-N
XLogP4.20
TPSA129.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.91
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[2-[(3S)-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]-2-fluorobenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3S)-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]-2-fluorobenzoic acid?
The IUPAC name of 4-[2-[(3S)-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]-2-fluorobenzoic acid (CID 169058629) is 4-[2-[(3S)-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]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[2-[(3S)-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]-2-fluorobenzoic acid?
The canonical SMILES for 4-[2-[(3S)-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]-2-fluorobenzoic acid is O=C(O)c1ccc(-c2cnc([C@@H]3CCC4CC(c5c(-n6cnnn6)ccc(Cl)c5F)=CC(=O)N43)[nH]2)cc1F.
What is the InChIKey of 4-[2-[(3S)-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]-2-fluorobenzoic acid?
The InChIKey is NRRCXEFBWTVUMX-LGTGAQBVSA-N. The full InChI is InChI=1S/C25H18ClF2N7O3/c26-16-4-6-19(34-11-30-32-33-34)22(23(16)28)13-7-14-2-5-20(35(14)21(36)9-13)24-29-10-18(31-24)12-1-3-15(25(37)38)17(27)8-12/h1,3-4,6,8-11,14,20H,2,5,7H2,(H,29,31)(H,37,38)/t14?,20-/m0/s1.
What are the key properties of 4-[2-[(3S)-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]-2-fluorobenzoic acid?
4-[2-[(3S)-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]-2-fluorobenzoic acid has a molecular weight of 537.91 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3S)-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]-2-fluorobenzoic acid is sourced from PubChem (CID 169058629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).