(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[4-[6-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one

C31H24ClF3N6O — CID 167572781

IUPAC(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[4-[6-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
SMILESO=c1cc(-c2cc(Cl)ccc2-n2cnnn2)cc2n1[C@H](C1=NC=C(c3ccc4c(c3)CCC(C(F)(F)F)C4)C1)[C@H]1C[C@@H]21
InChIInChI=1S/C31H24ClF3N6O/c32-22-5-6-27(40-15-37-38-39-40)23(12-22)19-10-28-24-13-25(24)30(41(28)29(42)11-19)26-9-20(14-36-26)17-1-2-18-8-21(31(33,34)35)4-3-16(18)7-17/h1-2,5-7,10-12,14-15,21,24-25,30H,3-4,8-9,13H2/t21?,24-,25+,30+/m1/s1
InChIKeyGDBFFJQBCNKCJH-DSHGNIQNSA-N
MW589.02 g/mol
LogP6.36
Rot. Bonds4

About (1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[4-[6-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one

(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[4-[6-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (PubChem CID 167572781) has the molecular formula C31H24ClF3N6O and a molecular weight of 589.02 g/mol. Its IUPAC name is (1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[4-[6-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one.

Molecular Properties

Compound Name(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[4-[6-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
PubChem CID167572781
Molecular FormulaC31H24ClF3N6O
Molecular Weight589.02 g/mol
Exact Mass588.17
IUPAC Name(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[4-[6-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
SMILESO=c1cc(-c2cc(Cl)ccc2-n2cnnn2)cc2n1[C@H](C1=NC=C(c3ccc4c(c3)CCC(C(F)(F)F)C4)C1)[C@H]1C[C@@H]21
InChIInChI=1S/C31H24ClF3N6O/c32-22-5-6-27(40-15-37-38-39-40)23(12-22)19-10-28-24-13-25(24)30(41(28)29(42)11-19)26-9-20(14-36-26)17-1-2-18-8-21(31(33,34)35)4-3-16(18)7-17/h1-2,5-7,10-12,14-15,21,24-25,30H,3-4,8-9,13H2/t21?,24-,25+,30+/m1/s1
InChIKeyGDBFFJQBCNKCJH-DSHGNIQNSA-N
XLogP6.36
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.02
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[4-[6-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[4-[6-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?
The IUPAC name of (1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[4-[6-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (CID 167572781) is (1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[4-[6-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one.
What is the SMILES notation for (1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[4-[6-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?
The canonical SMILES for (1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[4-[6-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is O=c1cc(-c2cc(Cl)ccc2-n2cnnn2)cc2n1[C@H](C1=NC=C(c3ccc4c(c3)CCC(C(F)(F)F)C4)C1)[C@H]1C[C@@H]21.
What is the InChIKey of (1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[4-[6-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?
The InChIKey is GDBFFJQBCNKCJH-DSHGNIQNSA-N. The full InChI is InChI=1S/C31H24ClF3N6O/c32-22-5-6-27(40-15-37-38-39-40)23(12-22)19-10-28-24-13-25(24)30(41(28)29(42)11-19)26-9-20(14-36-26)17-1-2-18-8-21(31(33,34)35)4-3-16(18)7-17/h1-2,5-7,10-12,14-15,21,24-25,30H,3-4,8-9,13H2/t21?,24-,25+,30+/m1/s1.
What are the key properties of (1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[4-[6-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?
(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[4-[6-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one has a molecular weight of 589.02 g/mol, XLogP of 6.36, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[4-[6-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is sourced from PubChem (CID 167572781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).