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

C25H21ClF2N8O2 — CID 168866420

IUPAC(3S,8aR)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-[5-fluoro-4-[3-fluoro-2-[(1S)-1-hydroxyethyl]-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESC[C@H](O)c1nccc(-c2nc([C@@H]3CC[C@@H]4CC(c5cc(Cl)ccc5-n5cnnn5)=CC(=O)N43)[nH]c2F)c1F
InChIInChI=1S/C25H21ClF2N8O2/c1-12(37)22-21(27)16(6-7-29-22)23-24(28)32-25(31-23)19-5-3-15-8-13(9-20(38)36(15)19)17-10-14(26)2-4-18(17)35-11-30-33-34-35/h2,4,6-7,9-12,15,19,37H,3,5,8H2,1H3,(H,31,32)/t12-,15+,19-/m0/s1
InChIKeyDLQLOXULDLQSRU-HGQUKEQDSA-N
MW538.95 g/mol
LogP3.95
Rot. Bonds5

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

(3S,8aR)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-[5-fluoro-4-[3-fluoro-2-[(1S)-1-hydroxyethyl]-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 168866420) has the molecular formula C25H21ClF2N8O2 and a molecular weight of 538.95 g/mol. Its IUPAC name is (3S,8aR)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-[5-fluoro-4-[3-fluoro-2-[(1S)-1-hydroxyethyl]-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name(3S,8aR)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-[5-fluoro-4-[3-fluoro-2-[(1S)-1-hydroxyethyl]-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
PubChem CID168866420
Molecular FormulaC25H21ClF2N8O2
Molecular Weight538.95 g/mol
Exact Mass538.14
IUPAC Name(3S,8aR)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-[5-fluoro-4-[3-fluoro-2-[(1S)-1-hydroxyethyl]-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESC[C@H](O)c1nccc(-c2nc([C@@H]3CC[C@@H]4CC(c5cc(Cl)ccc5-n5cnnn5)=CC(=O)N43)[nH]c2F)c1F
InChIInChI=1S/C25H21ClF2N8O2/c1-12(37)22-21(27)16(6-7-29-22)23-24(28)32-25(31-23)19-5-3-15-8-13(9-20(38)36(15)19)17-10-14(26)2-4-18(17)35-11-30-33-34-35/h2,4,6-7,9-12,15,19,37H,3,5,8H2,1H3,(H,31,32)/t12-,15+,19-/m0/s1
InChIKeyDLQLOXULDLQSRU-HGQUKEQDSA-N
XLogP3.95
TPSA125.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.95
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[4-[3-fluoro-2-(hydroxymethyl)-4-pyridinyl]-5-iodo-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 162681151
(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[4-[3-fluoro-2-(hydroxymethyl)-4-pyridinyl]-5-methyl-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 162684314
(3S,8aR)-3-[5-(6-amino-5-deuterio-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 169058587
CID 174115944
CID 174115944
(3R,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[3-fluoro-2-(1-hydroxycyclopropyl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 169058546
(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-[3-chloro-2-(hydroxymethyl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 169428993
(3S,8aR)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-4-deuterio-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 169058623
(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)-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)-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
methyl N-[4-[2-[(3S,8aR)-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-pyridinyl]carbamate
CID 162684331

Frequently Asked Questions

What is the IUPAC name of (3S,8aR)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-[5-fluoro-4-[3-fluoro-2-[(1S)-1-hydroxyethyl]-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The IUPAC name of (3S,8aR)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-[5-fluoro-4-[3-fluoro-2-[(1S)-1-hydroxyethyl]-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 168866420) is (3S,8aR)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-[5-fluoro-4-[3-fluoro-2-[(1S)-1-hydroxyethyl]-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one.
What is the SMILES notation for (3S,8aR)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-[5-fluoro-4-[3-fluoro-2-[(1S)-1-hydroxyethyl]-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The canonical SMILES for (3S,8aR)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-[5-fluoro-4-[3-fluoro-2-[(1S)-1-hydroxyethyl]-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is C[C@H](O)c1nccc(-c2nc([C@@H]3CC[C@@H]4CC(c5cc(Cl)ccc5-n5cnnn5)=CC(=O)N43)[nH]c2F)c1F.
What is the InChIKey of (3S,8aR)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-[5-fluoro-4-[3-fluoro-2-[(1S)-1-hydroxyethyl]-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The InChIKey is DLQLOXULDLQSRU-HGQUKEQDSA-N. The full InChI is InChI=1S/C25H21ClF2N8O2/c1-12(37)22-21(27)16(6-7-29-22)23-24(28)32-25(31-23)19-5-3-15-8-13(9-20(38)36(15)19)17-10-14(26)2-4-18(17)35-11-30-33-34-35/h2,4,6-7,9-12,15,19,37H,3,5,8H2,1H3,(H,31,32)/t12-,15+,19-/m0/s1.
What are the key properties of (3S,8aR)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-[5-fluoro-4-[3-fluoro-2-[(1S)-1-hydroxyethyl]-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
(3S,8aR)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-[5-fluoro-4-[3-fluoro-2-[(1S)-1-hydroxyethyl]-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 538.95 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aR)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-[5-fluoro-4-[3-fluoro-2-[(1S)-1-hydroxyethyl]-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 168866420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).