(8aR)-7-(6-amino-3-chloro-2-fluorophenyl)-3-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrol-3-yl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one

C28H32ClF4N5O2Si — CID 174060819

IUPAC(8aR)-7-(6-amino-3-chloro-2-fluorophenyl)-3-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrol-3-yl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESC[Si](C)(C)CCOCn1cc(-c2cnc(C3CC[C@@H]4CC(c5c(N)ccc(Cl)c5F)=CC(=O)N34)[nH]2)c(C(F)(F)F)c1
InChIInChI=1S/C28H32ClF4N5O2Si/c1-41(2,3)9-8-40-15-37-13-18(19(14-37)28(31,32)33)22-12-35-27(36-22)23-7-4-17-10-16(11-24(39)38(17)23)25-21(34)6-5-20(29)26(25)30/h5-6,11-14,17,23H,4,7-10,15,34H2,1-3H3,(H,35,36)/t17-,23?/m1/s1
InChIKeyCPVJXTIGQRYMJR-LIXIDFRTSA-N
MW610.13 g/mol
LogP7.10
Rot. Bonds8

About (8aR)-7-(6-amino-3-chloro-2-fluorophenyl)-3-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrol-3-yl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one

(8aR)-7-(6-amino-3-chloro-2-fluorophenyl)-3-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrol-3-yl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 174060819) has the molecular formula C28H32ClF4N5O2Si and a molecular weight of 610.13 g/mol. Its IUPAC name is (8aR)-7-(6-amino-3-chloro-2-fluorophenyl)-3-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrol-3-yl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name(8aR)-7-(6-amino-3-chloro-2-fluorophenyl)-3-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrol-3-yl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
PubChem CID174060819
Molecular FormulaC28H32ClF4N5O2Si
Molecular Weight610.13 g/mol
Exact Mass609.19
IUPAC Name(8aR)-7-(6-amino-3-chloro-2-fluorophenyl)-3-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrol-3-yl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESC[Si](C)(C)CCOCn1cc(-c2cnc(C3CC[C@@H]4CC(c5c(N)ccc(Cl)c5F)=CC(=O)N34)[nH]2)c(C(F)(F)F)c1
InChIInChI=1S/C28H32ClF4N5O2Si/c1-41(2,3)9-8-40-15-37-13-18(19(14-37)28(31,32)33)22-12-35-27(36-22)23-7-4-17-10-16(11-24(39)38(17)23)25-21(34)6-5-20(29)26(25)30/h5-6,11-14,17,23H,4,7-10,15,34H2,1-3H3,(H,35,36)/t17-,23?/m1/s1
InChIKeyCPVJXTIGQRYMJR-LIXIDFRTSA-N
XLogP7.10
TPSA89.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.13
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (8aR)-7-(6-amino-3-chloro-2-fluorophenyl)-3-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrol-3-yl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[[4-[2-[(3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-fluoro-2-pyridinyl]methyl]carbamate
CID 162684328
(3S)-7-[3-chloro-2-fluoro-6-(1,2,4-triazol-4-yl)phenyl]-3-[5-[2-(dimethylamino)phenyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 169058616
(3S)-7-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-3-[5-[3-fluoro-2-(hydroxymethyl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 162684278
(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
(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[3-fluoro-2-(methoxymethyl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 162684617
(3S,8aR)-3-[5-(2-amino-3-chloro-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 169058450
(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[2-(methylamino)-3-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 162684559
(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[3-chloro-2-(hydroxymethyl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 169428993
(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 162684704
(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[2-[dideuterio(hydroxy)methyl]-3-fluoro-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 162681129
(3S,8aS)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(1-methyl-1,2,4-triazol-3-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 169058458
N-[2-[2-[(3S,8aS)-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]phenyl]acetamide
CID 169058478

Frequently Asked Questions

What is the IUPAC name of (8aR)-7-(6-amino-3-chloro-2-fluorophenyl)-3-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrol-3-yl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The IUPAC name of (8aR)-7-(6-amino-3-chloro-2-fluorophenyl)-3-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrol-3-yl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 174060819) is (8aR)-7-(6-amino-3-chloro-2-fluorophenyl)-3-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrol-3-yl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one.
What is the SMILES notation for (8aR)-7-(6-amino-3-chloro-2-fluorophenyl)-3-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrol-3-yl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The canonical SMILES for (8aR)-7-(6-amino-3-chloro-2-fluorophenyl)-3-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrol-3-yl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is C[Si](C)(C)CCOCn1cc(-c2cnc(C3CC[C@@H]4CC(c5c(N)ccc(Cl)c5F)=CC(=O)N34)[nH]2)c(C(F)(F)F)c1.
What is the InChIKey of (8aR)-7-(6-amino-3-chloro-2-fluorophenyl)-3-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrol-3-yl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The InChIKey is CPVJXTIGQRYMJR-LIXIDFRTSA-N. The full InChI is InChI=1S/C28H32ClF4N5O2Si/c1-41(2,3)9-8-40-15-37-13-18(19(14-37)28(31,32)33)22-12-35-27(36-22)23-7-4-17-10-16(11-24(39)38(17)23)25-21(34)6-5-20(29)26(25)30/h5-6,11-14,17,23H,4,7-10,15,34H2,1-3H3,(H,35,36)/t17-,23?/m1/s1.
What are the key properties of (8aR)-7-(6-amino-3-chloro-2-fluorophenyl)-3-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrol-3-yl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
(8aR)-7-(6-amino-3-chloro-2-fluorophenyl)-3-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrol-3-yl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 610.13 g/mol, XLogP of 7.10, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-7-(6-amino-3-chloro-2-fluorophenyl)-3-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrol-3-yl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 174060819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).