(3S,8aS)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[3-(methylamino)-1H-indazol-6-yl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one

C26H22ClFN10O — CID 162684694

IUPAC(3S,8aS)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[3-(methylamino)-1H-indazol-6-yl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESCNc1n[nH]c2cc(-c3cnc([C@@H]4CC[C@H]5CC(c6c(-n7cnnn7)ccc(Cl)c6F)=CC(=O)N54)[nH]3)ccc12
InChIInChI=1S/C26H22ClFN10O/c1-29-25-16-4-2-13(9-18(16)33-34-25)19-11-30-26(32-19)21-6-3-15-8-14(10-22(39)38(15)21)23-20(37-12-31-35-36-37)7-5-17(27)24(23)28/h2,4-5,7,9-12,15,21H,3,6,8H2,1H3,(H,30,32)(H2,29,33,34)/t15-,21-/m0/s1
InChIKeyLVVUHHFTDFPVTP-BTYIYWSLSA-N
MW544.98 g/mol
LogP4.28
Rot. Bonds5

About (3S,8aS)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[3-(methylamino)-1H-indazol-6-yl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one

(3S,8aS)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[3-(methylamino)-1H-indazol-6-yl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 162684694) has the molecular formula C26H22ClFN10O and a molecular weight of 544.98 g/mol. Its IUPAC name is (3S,8aS)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[3-(methylamino)-1H-indazol-6-yl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name(3S,8aS)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[3-(methylamino)-1H-indazol-6-yl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
PubChem CID162684694
Molecular FormulaC26H22ClFN10O
Molecular Weight544.98 g/mol
Exact Mass544.17
IUPAC Name(3S,8aS)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[3-(methylamino)-1H-indazol-6-yl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESCNc1n[nH]c2cc(-c3cnc([C@@H]4CC[C@H]5CC(c6c(-n7cnnn7)ccc(Cl)c6F)=CC(=O)N54)[nH]3)ccc12
InChIInChI=1S/C26H22ClFN10O/c1-29-25-16-4-2-13(9-18(16)33-34-25)19-11-30-26(32-19)21-6-3-15-8-14(10-22(39)38(15)21)23-20(37-12-31-35-36-37)7-5-17(27)24(23)28/h2,4-5,7,9-12,15,21H,3,6,8H2,1H3,(H,30,32)(H2,29,33,34)/t15-,21-/m0/s1
InChIKeyLVVUHHFTDFPVTP-BTYIYWSLSA-N
XLogP4.28
TPSA133.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.98
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S,8aS)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[3-(methylamino)-1H-indazol-6-yl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The IUPAC name of (3S,8aS)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[3-(methylamino)-1H-indazol-6-yl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 162684694) is (3S,8aS)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[3-(methylamino)-1H-indazol-6-yl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one.
What is the SMILES notation for (3S,8aS)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[3-(methylamino)-1H-indazol-6-yl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The canonical SMILES for (3S,8aS)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[3-(methylamino)-1H-indazol-6-yl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is CNc1n[nH]c2cc(-c3cnc([C@@H]4CC[C@H]5CC(c6c(-n7cnnn7)ccc(Cl)c6F)=CC(=O)N54)[nH]3)ccc12.
What is the InChIKey of (3S,8aS)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[3-(methylamino)-1H-indazol-6-yl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The InChIKey is LVVUHHFTDFPVTP-BTYIYWSLSA-N. The full InChI is InChI=1S/C26H22ClFN10O/c1-29-25-16-4-2-13(9-18(16)33-34-25)19-11-30-26(32-19)21-6-3-15-8-14(10-22(39)38(15)21)23-20(37-12-31-35-36-37)7-5-17(27)24(23)28/h2,4-5,7,9-12,15,21H,3,6,8H2,1H3,(H,30,32)(H2,29,33,34)/t15-,21-/m0/s1.
What are the key properties of (3S,8aS)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[3-(methylamino)-1H-indazol-6-yl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
(3S,8aS)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[3-(methylamino)-1H-indazol-6-yl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 544.98 g/mol, XLogP of 4.28, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aS)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[3-(methylamino)-1H-indazol-6-yl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 162684694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).