[2-[2-[2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoropropyl]-3-fluoro-4-pyridinyl]-2-oxoethyl] (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate

C32H34ClF5N6O5Si — CID 162684234

IUPAC[2-[2-[2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoropropyl]-3-fluoro-4-pyridinyl]-2-oxoethyl] (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate
SMILESCC(C)(C)[Si](C)(C)OC(Cc1nccc(C(=O)COC(=O)[C@@H]2CCC3CC(c4c(-n5cnnn5)ccc(Cl)c4F)=CC(=O)N32)c1F)C(F)(F)F
InChIInChI=1S/C32H34ClF5N6O5Si/c1-31(2,3)50(4,5)49-25(32(36,37)38)14-21-28(34)19(10-11-39-21)24(45)15-48-30(47)23-8-6-18-12-17(13-26(46)44(18)23)27-22(43-16-40-41-42-43)9-7-20(33)29(27)35/h7,9-11,13,16,18,23,25H,6,8,12,14-15H2,1-5H3/t18?,23-,25?/m0/s1
InChIKeyUJTSAGQUBANOMP-JXHKIWKSSA-N
MW741.19 g/mol
LogP6.06
Rot. Bonds10

About [2-[2-[2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoropropyl]-3-fluoro-4-pyridinyl]-2-oxoethyl] (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate

[2-[2-[2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoropropyl]-3-fluoro-4-pyridinyl]-2-oxoethyl] (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate (PubChem CID 162684234) has the molecular formula C32H34ClF5N6O5Si and a molecular weight of 741.19 g/mol. Its IUPAC name is [2-[2-[2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoropropyl]-3-fluoro-4-pyridinyl]-2-oxoethyl] (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate.

Molecular Properties

Compound Name[2-[2-[2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoropropyl]-3-fluoro-4-pyridinyl]-2-oxoethyl] (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate
PubChem CID162684234
Molecular FormulaC32H34ClF5N6O5Si
Molecular Weight741.19 g/mol
Exact Mass740.20
IUPAC Name[2-[2-[2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoropropyl]-3-fluoro-4-pyridinyl]-2-oxoethyl] (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate
SMILESCC(C)(C)[Si](C)(C)OC(Cc1nccc(C(=O)COC(=O)[C@@H]2CCC3CC(c4c(-n5cnnn5)ccc(Cl)c4F)=CC(=O)N32)c1F)C(F)(F)F
InChIInChI=1S/C32H34ClF5N6O5Si/c1-31(2,3)50(4,5)49-25(32(36,37)38)14-21-28(34)19(10-11-39-21)24(45)15-48-30(47)23-8-6-18-12-17(13-26(46)44(18)23)27-22(43-16-40-41-42-43)9-7-20(33)29(27)35/h7,9-11,13,16,18,23,25H,6,8,12,14-15H2,1-5H3/t18?,23-,25?/m0/s1
InChIKeyUJTSAGQUBANOMP-JXHKIWKSSA-N
XLogP6.06
TPSA129.40 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.19
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [2-[2-[2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoropropyl]-3-fluoro-4-pyridinyl]-2-oxoethyl] (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoropropyl]-3-fluoro-4-pyridinyl]-2-oxoethyl] (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate?
The IUPAC name of [2-[2-[2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoropropyl]-3-fluoro-4-pyridinyl]-2-oxoethyl] (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate (CID 162684234) is [2-[2-[2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoropropyl]-3-fluoro-4-pyridinyl]-2-oxoethyl] (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate.
What is the SMILES notation for [2-[2-[2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoropropyl]-3-fluoro-4-pyridinyl]-2-oxoethyl] (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate?
The canonical SMILES for [2-[2-[2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoropropyl]-3-fluoro-4-pyridinyl]-2-oxoethyl] (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate is CC(C)(C)[Si](C)(C)OC(Cc1nccc(C(=O)COC(=O)[C@@H]2CCC3CC(c4c(-n5cnnn5)ccc(Cl)c4F)=CC(=O)N32)c1F)C(F)(F)F.
What is the InChIKey of [2-[2-[2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoropropyl]-3-fluoro-4-pyridinyl]-2-oxoethyl] (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate?
The InChIKey is UJTSAGQUBANOMP-JXHKIWKSSA-N. The full InChI is InChI=1S/C32H34ClF5N6O5Si/c1-31(2,3)50(4,5)49-25(32(36,37)38)14-21-28(34)19(10-11-39-21)24(45)15-48-30(47)23-8-6-18-12-17(13-26(46)44(18)23)27-22(43-16-40-41-42-43)9-7-20(33)29(27)35/h7,9-11,13,16,18,23,25H,6,8,12,14-15H2,1-5H3/t18?,23-,25?/m0/s1.
What are the key properties of [2-[2-[2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoropropyl]-3-fluoro-4-pyridinyl]-2-oxoethyl] (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate?
[2-[2-[2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoropropyl]-3-fluoro-4-pyridinyl]-2-oxoethyl] (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate has a molecular weight of 741.19 g/mol, XLogP of 6.06, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoropropyl]-3-fluoro-4-pyridinyl]-2-oxoethyl] (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate is sourced from PubChem (CID 162684234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).