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

C23H18Cl2FN9O — CID 162684705

IUPAC(3S,8aR)-3-[4-(2-amino-4-pyridinyl)-5-chloro-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESNc1cc(-c2nc([C@@H]3CC[C@@H]4CC(c5c(-n6cnnn6)ccc(Cl)c5F)=CC(=O)N43)[nH]c2Cl)ccn1
InChIInChI=1S/C23H18Cl2FN9O/c24-14-2-4-15(34-10-29-32-33-34)19(20(14)26)12-7-13-1-3-16(35(13)18(36)9-12)23-30-21(22(25)31-23)11-5-6-28-17(27)8-11/h2,4-6,8-10,13,16H,1,3,7H2,(H2,27,28)(H,30,31)/t13-,16+/m1/s1
InChIKeyWJCLADGMGRNWKM-CJNGLKHVSA-N
MW526.36 g/mol
LogP3.99
Rot. Bonds4

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

(3S,8aR)-3-[4-(2-amino-4-pyridinyl)-5-chloro-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 162684705) has the molecular formula C23H18Cl2FN9O and a molecular weight of 526.36 g/mol. Its IUPAC name is (3S,8aR)-3-[4-(2-amino-4-pyridinyl)-5-chloro-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,8aR)-3-[4-(2-amino-4-pyridinyl)-5-chloro-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
PubChem CID162684705
Molecular FormulaC23H18Cl2FN9O
Molecular Weight526.36 g/mol
Exact Mass525.10
IUPAC Name(3S,8aR)-3-[4-(2-amino-4-pyridinyl)-5-chloro-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESNc1cc(-c2nc([C@@H]3CC[C@@H]4CC(c5c(-n6cnnn6)ccc(Cl)c5F)=CC(=O)N43)[nH]c2Cl)ccn1
InChIInChI=1S/C23H18Cl2FN9O/c24-14-2-4-15(34-10-29-32-33-34)19(20(14)26)12-7-13-1-3-16(35(13)18(36)9-12)23-30-21(22(25)31-23)11-5-6-28-17(27)8-11/h2,4-6,8-10,13,16H,1,3,7H2,(H2,27,28)(H,30,31)/t13-,16+/m1/s1
InChIKeyWJCLADGMGRNWKM-CJNGLKHVSA-N
XLogP3.99
TPSA131.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.36
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S,8aR)-3-[4-(2-amino-4-pyridinyl)-5-chloro-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,8aR)-3-[4-(2-amino-4-pyridinyl)-5-chloro-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,8aR)-3-[4-(2-amino-4-pyridinyl)-5-chloro-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 162684705) is (3S,8aR)-3-[4-(2-amino-4-pyridinyl)-5-chloro-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,8aR)-3-[4-(2-amino-4-pyridinyl)-5-chloro-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,8aR)-3-[4-(2-amino-4-pyridinyl)-5-chloro-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is Nc1cc(-c2nc([C@@H]3CC[C@@H]4CC(c5c(-n6cnnn6)ccc(Cl)c5F)=CC(=O)N43)[nH]c2Cl)ccn1.
What is the InChIKey of (3S,8aR)-3-[4-(2-amino-4-pyridinyl)-5-chloro-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 WJCLADGMGRNWKM-CJNGLKHVSA-N. The full InChI is InChI=1S/C23H18Cl2FN9O/c24-14-2-4-15(34-10-29-32-33-34)19(20(14)26)12-7-13-1-3-16(35(13)18(36)9-12)23-30-21(22(25)31-23)11-5-6-28-17(27)8-11/h2,4-6,8-10,13,16H,1,3,7H2,(H2,27,28)(H,30,31)/t13-,16+/m1/s1.
What are the key properties of (3S,8aR)-3-[4-(2-amino-4-pyridinyl)-5-chloro-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
(3S,8aR)-3-[4-(2-amino-4-pyridinyl)-5-chloro-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 526.36 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aR)-3-[4-(2-amino-4-pyridinyl)-5-chloro-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 162684705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).