(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[3-fluoro-2-(2-hydroxy-2-methylpropoxy)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one

C27H25ClF2N8O3 — CID 162684636

IUPAC(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[3-fluoro-2-(2-hydroxy-2-methylpropoxy)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESCC(C)(O)COc1nccc(-c2cnc([C@@H]3CC[C@@H]4CC(c5c(-n6cnnn6)ccc(Cl)c5F)=CC(=O)N43)[nH]2)c1F
InChIInChI=1S/C27H25ClF2N8O3/c1-27(2,40)12-41-26-23(29)16(7-8-31-26)18-11-32-25(34-18)20-5-3-15-9-14(10-21(39)38(15)20)22-19(37-13-33-35-36-37)6-4-17(28)24(22)30/h4,6-8,10-11,13,15,20,40H,3,5,9,12H2,1-2H3,(H,32,34)/t15-,20+/m1/s1
InChIKeyWBUYZIPRNFWPFT-QRWLVFNGSA-N
MW583.00 g/mol
LogP4.05
Rot. Bonds7

About (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[3-fluoro-2-(2-hydroxy-2-methylpropoxy)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one

(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[3-fluoro-2-(2-hydroxy-2-methylpropoxy)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 162684636) has the molecular formula C27H25ClF2N8O3 and a molecular weight of 583.00 g/mol. Its IUPAC name is (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[3-fluoro-2-(2-hydroxy-2-methylpropoxy)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[3-fluoro-2-(2-hydroxy-2-methylpropoxy)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
PubChem CID162684636
Molecular FormulaC27H25ClF2N8O3
Molecular Weight583.00 g/mol
Exact Mass582.17
IUPAC Name(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[3-fluoro-2-(2-hydroxy-2-methylpropoxy)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESCC(C)(O)COc1nccc(-c2cnc([C@@H]3CC[C@@H]4CC(c5c(-n6cnnn6)ccc(Cl)c5F)=CC(=O)N43)[nH]2)c1F
InChIInChI=1S/C27H25ClF2N8O3/c1-27(2,40)12-41-26-23(29)16(7-8-31-26)18-11-32-25(34-18)20-5-3-15-9-14(10-21(39)38(15)20)22-19(37-13-33-35-36-37)6-4-17(28)24(22)30/h4,6-8,10-11,13,15,20,40H,3,5,9,12H2,1-2H3,(H,32,34)/t15-,20+/m1/s1
InChIKeyWBUYZIPRNFWPFT-QRWLVFNGSA-N
XLogP4.05
TPSA134.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.00
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[3-fluoro-2-(2-hydroxy-2-methylpropoxy)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[3-fluoro-2-(2-hydroxy-2-methylpropoxy)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The IUPAC name of (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[3-fluoro-2-(2-hydroxy-2-methylpropoxy)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 162684636) is (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[3-fluoro-2-(2-hydroxy-2-methylpropoxy)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one.
What is the SMILES notation for (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[3-fluoro-2-(2-hydroxy-2-methylpropoxy)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The canonical SMILES for (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[3-fluoro-2-(2-hydroxy-2-methylpropoxy)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is CC(C)(O)COc1nccc(-c2cnc([C@@H]3CC[C@@H]4CC(c5c(-n6cnnn6)ccc(Cl)c5F)=CC(=O)N43)[nH]2)c1F.
What is the InChIKey of (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[3-fluoro-2-(2-hydroxy-2-methylpropoxy)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The InChIKey is WBUYZIPRNFWPFT-QRWLVFNGSA-N. The full InChI is InChI=1S/C27H25ClF2N8O3/c1-27(2,40)12-41-26-23(29)16(7-8-31-26)18-11-32-25(34-18)20-5-3-15-9-14(10-21(39)38(15)20)22-19(37-13-33-35-36-37)6-4-17(28)24(22)30/h4,6-8,10-11,13,15,20,40H,3,5,9,12H2,1-2H3,(H,32,34)/t15-,20+/m1/s1.
What are the key properties of (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[3-fluoro-2-(2-hydroxy-2-methylpropoxy)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[3-fluoro-2-(2-hydroxy-2-methylpropoxy)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 583.00 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[3-fluoro-2-(2-hydroxy-2-methylpropoxy)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 162684636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).