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

C31H23ClF4N6O — CID 167597003

IUPAC(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-fluoro-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(F)=C(c3ccc4c(c3)CCC(C(F)(F)F)C4)C1)[C@H]1C[C@@H]21
InChIInChI=1S/C31H23ClF4N6O/c32-20-5-6-26(41-14-37-39-40-41)21(11-20)18-9-27-23-12-24(23)29(42(27)28(43)10-18)25-13-22(30(33)38-25)17-2-1-16-8-19(31(34,35)36)4-3-15(16)7-17/h1-2,5-7,9-11,14,19,23-24,29H,3-4,8,12-13H2/t19?,23-,24+,29+/m1/s1
InChIKeyJEYKSWPGDXJZJA-PKVDWSMDSA-N
MW607.01 g/mol
LogP6.65
Rot. Bonds4

About (1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-fluoro-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-[5-fluoro-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 167597003) has the molecular formula C31H23ClF4N6O and a molecular weight of 607.01 g/mol. Its IUPAC name is (1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-fluoro-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-[5-fluoro-4-[6-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
PubChem CID167597003
Molecular FormulaC31H23ClF4N6O
Molecular Weight607.01 g/mol
Exact Mass606.16
IUPAC Name(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-fluoro-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(F)=C(c3ccc4c(c3)CCC(C(F)(F)F)C4)C1)[C@H]1C[C@@H]21
InChIInChI=1S/C31H23ClF4N6O/c32-20-5-6-26(41-14-37-39-40-41)21(11-20)18-9-27-23-12-24(23)29(42(27)28(43)10-18)25-13-22(30(33)38-25)17-2-1-16-8-19(31(34,35)36)4-3-15(16)7-17/h1-2,5-7,9-11,14,19,23-24,29H,3-4,8,12-13H2/t19?,23-,24+,29+/m1/s1
InChIKeyJEYKSWPGDXJZJA-PKVDWSMDSA-N
XLogP6.65
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.01
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze (1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-fluoro-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-[5-fluoro-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-[5-fluoro-4-[6-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (CID 167597003) is (1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-fluoro-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-[5-fluoro-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-[5-fluoro-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(F)=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-[5-fluoro-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 JEYKSWPGDXJZJA-PKVDWSMDSA-N. The full InChI is InChI=1S/C31H23ClF4N6O/c32-20-5-6-26(41-14-37-39-40-41)21(11-20)18-9-27-23-12-24(23)29(42(27)28(43)10-18)25-13-22(30(33)38-25)17-2-1-16-8-19(31(34,35)36)4-3-15(16)7-17/h1-2,5-7,9-11,14,19,23-24,29H,3-4,8,12-13H2/t19?,23-,24+,29+/m1/s1.
What are the key properties of (1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-fluoro-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-[5-fluoro-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 607.01 g/mol, XLogP of 6.65, 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-[5-fluoro-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 167597003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).