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

C25H20ClFN10O — CID 169058520

IUPAC(3S)-3-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESNc1n[nH]c2cc(-c3cnc([C@@H]4CCC5CC(c6c(-n7cnnn7)ccc(Cl)c6F)=CC(=O)N54)[nH]3)ccc12
InChIInChI=1S/C25H20ClFN10O/c26-16-4-6-19(36-11-30-34-35-36)22(23(16)27)13-7-14-2-5-20(37(14)21(38)9-13)25-29-10-18(31-25)12-1-3-15-17(8-12)32-33-24(15)28/h1,3-4,6,8-11,14,20H,2,5,7H2,(H,29,31)(H3,28,32,33)/t14?,20-/m0/s1
InChIKeyGBNNJVPDIBQYPY-LGTGAQBVSA-N
MW530.96 g/mol
LogP3.82
Rot. Bonds4

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

(3S)-3-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 169058520) has the molecular formula C25H20ClFN10O and a molecular weight of 530.96 g/mol. Its IUPAC name is (3S)-3-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name(3S)-3-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
PubChem CID169058520
Molecular FormulaC25H20ClFN10O
Molecular Weight530.96 g/mol
Exact Mass530.15
IUPAC Name(3S)-3-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESNc1n[nH]c2cc(-c3cnc([C@@H]4CCC5CC(c6c(-n7cnnn7)ccc(Cl)c6F)=CC(=O)N54)[nH]3)ccc12
InChIInChI=1S/C25H20ClFN10O/c26-16-4-6-19(36-11-30-34-35-36)22(23(16)27)13-7-14-2-5-20(37(14)21(38)9-13)25-29-10-18(31-25)12-1-3-15-17(8-12)32-33-24(15)28/h1,3-4,6,8-11,14,20H,2,5,7H2,(H,29,31)(H3,28,32,33)/t14?,20-/m0/s1
InChIKeyGBNNJVPDIBQYPY-LGTGAQBVSA-N
XLogP3.82
TPSA147.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.96
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3S)-3-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-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)-3-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The IUPAC name of (3S)-3-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 169058520) is (3S)-3-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one.
What is the SMILES notation for (3S)-3-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The canonical SMILES for (3S)-3-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is Nc1n[nH]c2cc(-c3cnc([C@@H]4CCC5CC(c6c(-n7cnnn7)ccc(Cl)c6F)=CC(=O)N54)[nH]3)ccc12.
What is the InChIKey of (3S)-3-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The InChIKey is GBNNJVPDIBQYPY-LGTGAQBVSA-N. The full InChI is InChI=1S/C25H20ClFN10O/c26-16-4-6-19(36-11-30-34-35-36)22(23(16)27)13-7-14-2-5-20(37(14)21(38)9-13)25-29-10-18(31-25)12-1-3-15-17(8-12)32-33-24(15)28/h1,3-4,6,8-11,14,20H,2,5,7H2,(H,29,31)(H3,28,32,33)/t14?,20-/m0/s1.
What are the key properties of (3S)-3-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
(3S)-3-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 530.96 g/mol, XLogP of 3.82, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 169058520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).