(8aR)-3-[5-[2-[2-[tert-butyl(dimethyl)silyl]oxy-1,1-difluoroethyl]-3-fluoro-4-pyridinyl]-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one

C31H33ClF4N8O2Si — CID 162684335

IUPAC(8aR)-3-[5-[2-[2-[tert-butyl(dimethyl)silyl]oxy-1,1-difluoroethyl]-3-fluoro-4-pyridinyl]-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESCC(C)(C)[Si](C)(C)OCC(F)(F)c1nccc(-c2cnc(C3CC[C@@H]4CC(c5c(-n6cnnn6)ccc(Cl)c5F)=CC(=O)N34)[nH]2)c1F
InChIInChI=1S/C31H33ClF4N8O2Si/c1-30(2,3)47(4,5)46-15-31(35,36)28-26(33)19(10-11-37-28)21-14-38-29(40-21)23-8-6-18-12-17(13-24(45)44(18)23)25-22(43-16-39-41-42-43)9-7-20(32)27(25)34/h7,9-11,13-14,16,18,23H,6,8,12,15H2,1-5H3,(H,38,40)/t18-,23?/m1/s1
InChIKeyPOCUAGZCNNQYHN-FKSKYRLFSA-N
MW689.19 g/mol
LogP7.01
Rot. Bonds8

About (8aR)-3-[5-[2-[2-[tert-butyl(dimethyl)silyl]oxy-1,1-difluoroethyl]-3-fluoro-4-pyridinyl]-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one

(8aR)-3-[5-[2-[2-[tert-butyl(dimethyl)silyl]oxy-1,1-difluoroethyl]-3-fluoro-4-pyridinyl]-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 162684335) has the molecular formula C31H33ClF4N8O2Si and a molecular weight of 689.19 g/mol. Its IUPAC name is (8aR)-3-[5-[2-[2-[tert-butyl(dimethyl)silyl]oxy-1,1-difluoroethyl]-3-fluoro-4-pyridinyl]-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name(8aR)-3-[5-[2-[2-[tert-butyl(dimethyl)silyl]oxy-1,1-difluoroethyl]-3-fluoro-4-pyridinyl]-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
PubChem CID162684335
Molecular FormulaC31H33ClF4N8O2Si
Molecular Weight689.19 g/mol
Exact Mass688.21
IUPAC Name(8aR)-3-[5-[2-[2-[tert-butyl(dimethyl)silyl]oxy-1,1-difluoroethyl]-3-fluoro-4-pyridinyl]-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESCC(C)(C)[Si](C)(C)OCC(F)(F)c1nccc(-c2cnc(C3CC[C@@H]4CC(c5c(-n6cnnn6)ccc(Cl)c5F)=CC(=O)N34)[nH]2)c1F
InChIInChI=1S/C31H33ClF4N8O2Si/c1-30(2,3)47(4,5)46-15-31(35,36)28-26(33)19(10-11-37-28)21-14-38-29(40-21)23-8-6-18-12-17(13-24(45)44(18)23)25-22(43-16-39-41-42-43)9-7-20(32)27(25)34/h7,9-11,13-14,16,18,23H,6,8,12,15H2,1-5H3,(H,38,40)/t18-,23?/m1/s1
InChIKeyPOCUAGZCNNQYHN-FKSKYRLFSA-N
XLogP7.01
TPSA114.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.19
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (8aR)-3-[5-[2-[2-[tert-butyl(dimethyl)silyl]oxy-1,1-difluoroethyl]-3-fluoro-4-pyridinyl]-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8aR)-3-[5-[2-[2-[tert-butyl(dimethyl)silyl]oxy-1,1-difluoroethyl]-3-fluoro-4-pyridinyl]-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The IUPAC name of (8aR)-3-[5-[2-[2-[tert-butyl(dimethyl)silyl]oxy-1,1-difluoroethyl]-3-fluoro-4-pyridinyl]-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 162684335) is (8aR)-3-[5-[2-[2-[tert-butyl(dimethyl)silyl]oxy-1,1-difluoroethyl]-3-fluoro-4-pyridinyl]-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one.
What is the SMILES notation for (8aR)-3-[5-[2-[2-[tert-butyl(dimethyl)silyl]oxy-1,1-difluoroethyl]-3-fluoro-4-pyridinyl]-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The canonical SMILES for (8aR)-3-[5-[2-[2-[tert-butyl(dimethyl)silyl]oxy-1,1-difluoroethyl]-3-fluoro-4-pyridinyl]-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is CC(C)(C)[Si](C)(C)OCC(F)(F)c1nccc(-c2cnc(C3CC[C@@H]4CC(c5c(-n6cnnn6)ccc(Cl)c5F)=CC(=O)N34)[nH]2)c1F.
What is the InChIKey of (8aR)-3-[5-[2-[2-[tert-butyl(dimethyl)silyl]oxy-1,1-difluoroethyl]-3-fluoro-4-pyridinyl]-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The InChIKey is POCUAGZCNNQYHN-FKSKYRLFSA-N. The full InChI is InChI=1S/C31H33ClF4N8O2Si/c1-30(2,3)47(4,5)46-15-31(35,36)28-26(33)19(10-11-37-28)21-14-38-29(40-21)23-8-6-18-12-17(13-24(45)44(18)23)25-22(43-16-39-41-42-43)9-7-20(32)27(25)34/h7,9-11,13-14,16,18,23H,6,8,12,15H2,1-5H3,(H,38,40)/t18-,23?/m1/s1.
What are the key properties of (8aR)-3-[5-[2-[2-[tert-butyl(dimethyl)silyl]oxy-1,1-difluoroethyl]-3-fluoro-4-pyridinyl]-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
(8aR)-3-[5-[2-[2-[tert-butyl(dimethyl)silyl]oxy-1,1-difluoroethyl]-3-fluoro-4-pyridinyl]-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 689.19 g/mol, XLogP of 7.01, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-3-[5-[2-[2-[tert-butyl(dimethyl)silyl]oxy-1,1-difluoroethyl]-3-fluoro-4-pyridinyl]-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 162684335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).