(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(6-methoxy-1H-pyrrolo[3,2-c]pyridin-3-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one

C26H21ClFN9O2 — CID 162684310

IUPAC(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(6-methoxy-1H-pyrrolo[3,2-c]pyridin-3-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESCOc1cc2[nH]cc(-c3cnc([C@@H]4CC[C@@H]5CC(c6c(-n7cnnn7)ccc(Cl)c6F)=CC(=O)N54)[nH]3)c2cn1
InChIInChI=1S/C26H21ClFN9O2/c1-39-22-8-18-15(10-30-22)16(9-29-18)19-11-31-26(33-19)21-4-2-14-6-13(7-23(38)37(14)21)24-20(36-12-32-34-35-36)5-3-17(27)25(24)28/h3,5,7-12,14,21,29H,2,4,6H2,1H3,(H,31,33)/t14-,21+/m1/s1
InChIKeyOPFZSEXPDYGLSZ-SZNDQCEHSA-N
MW545.97 g/mol
LogP4.25
Rot. Bonds5

About (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(6-methoxy-1H-pyrrolo[3,2-c]pyridin-3-yl)-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-(6-methoxy-1H-pyrrolo[3,2-c]pyridin-3-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 162684310) has the molecular formula C26H21ClFN9O2 and a molecular weight of 545.97 g/mol. Its IUPAC name is (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(6-methoxy-1H-pyrrolo[3,2-c]pyridin-3-yl)-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-(6-methoxy-1H-pyrrolo[3,2-c]pyridin-3-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
PubChem CID162684310
Molecular FormulaC26H21ClFN9O2
Molecular Weight545.97 g/mol
Exact Mass545.15
IUPAC Name(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(6-methoxy-1H-pyrrolo[3,2-c]pyridin-3-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESCOc1cc2[nH]cc(-c3cnc([C@@H]4CC[C@@H]5CC(c6c(-n7cnnn7)ccc(Cl)c6F)=CC(=O)N54)[nH]3)c2cn1
InChIInChI=1S/C26H21ClFN9O2/c1-39-22-8-18-15(10-30-22)16(9-29-18)19-11-31-26(33-19)21-4-2-14-6-13(7-23(38)37(14)21)24-20(36-12-32-34-35-36)5-3-17(27)25(24)28/h3,5,7-12,14,21,29H,2,4,6H2,1H3,(H,31,33)/t14-,21+/m1/s1
InChIKeyOPFZSEXPDYGLSZ-SZNDQCEHSA-N
XLogP4.25
TPSA130.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.97
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(6-methoxy-1H-pyrrolo[3,2-c]pyridin-3-yl)-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-(6-methoxy-1H-pyrrolo[3,2-c]pyridin-3-yl)-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-(6-methoxy-1H-pyrrolo[3,2-c]pyridin-3-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 162684310) is (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(6-methoxy-1H-pyrrolo[3,2-c]pyridin-3-yl)-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-(6-methoxy-1H-pyrrolo[3,2-c]pyridin-3-yl)-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-(6-methoxy-1H-pyrrolo[3,2-c]pyridin-3-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is COc1cc2[nH]cc(-c3cnc([C@@H]4CC[C@@H]5CC(c6c(-n7cnnn7)ccc(Cl)c6F)=CC(=O)N54)[nH]3)c2cn1.
What is the InChIKey of (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(6-methoxy-1H-pyrrolo[3,2-c]pyridin-3-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The InChIKey is OPFZSEXPDYGLSZ-SZNDQCEHSA-N. The full InChI is InChI=1S/C26H21ClFN9O2/c1-39-22-8-18-15(10-30-22)16(9-29-18)19-11-31-26(33-19)21-4-2-14-6-13(7-23(38)37(14)21)24-20(36-12-32-34-35-36)5-3-17(27)25(24)28/h3,5,7-12,14,21,29H,2,4,6H2,1H3,(H,31,33)/t14-,21+/m1/s1.
What are the key properties of (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(6-methoxy-1H-pyrrolo[3,2-c]pyridin-3-yl)-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-(6-methoxy-1H-pyrrolo[3,2-c]pyridin-3-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 545.97 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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-(6-methoxy-1H-pyrrolo[3,2-c]pyridin-3-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 162684310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).