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

C31H19ClF4N6O2 — CID 167541078

IUPAC(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-fluoro-4-[6-oxo-7-(trifluoromethyl)-5H-naphthalen-2-yl]-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
SMILESO=C1Cc2ccc(C3=C(F)N=C([C@@H]4[C@H]5C[C@H]5c5cc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)C3)cc2C=C1C(F)(F)F
InChIInChI=1S/C31H19ClF4N6O2/c32-18-3-4-25(41-13-37-39-40-41)19(10-18)17-7-26-21-11-22(21)29(42(26)28(44)9-17)24-12-20(30(33)38-24)15-2-1-14-8-27(43)23(31(34,35)36)6-16(14)5-15/h1-7,9-10,13,21-22,29H,8,11-12H2/t21-,22+,29+/m1/s1
InChIKeyBEUOXNHFYZOVFM-BXOOBUKZSA-N
MW618.98 g/mol
LogP6.06
Rot. Bonds4

About (1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-fluoro-4-[6-oxo-7-(trifluoromethyl)-5H-naphthalen-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-oxo-7-(trifluoromethyl)-5H-naphthalen-2-yl]-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (PubChem CID 167541078) has the molecular formula C31H19ClF4N6O2 and a molecular weight of 618.98 g/mol. Its IUPAC name is (1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-fluoro-4-[6-oxo-7-(trifluoromethyl)-5H-naphthalen-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-oxo-7-(trifluoromethyl)-5H-naphthalen-2-yl]-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
PubChem CID167541078
Molecular FormulaC31H19ClF4N6O2
Molecular Weight618.98 g/mol
Exact Mass618.12
IUPAC Name(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-fluoro-4-[6-oxo-7-(trifluoromethyl)-5H-naphthalen-2-yl]-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
SMILESO=C1Cc2ccc(C3=C(F)N=C([C@@H]4[C@H]5C[C@H]5c5cc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)C3)cc2C=C1C(F)(F)F
InChIInChI=1S/C31H19ClF4N6O2/c32-18-3-4-25(41-13-37-39-40-41)19(10-18)17-7-26-21-11-22(21)29(42(26)28(44)9-17)24-12-20(30(33)38-24)15-2-1-14-8-27(43)23(31(34,35)36)6-16(14)5-15/h1-7,9-10,13,21-22,29H,8,11-12H2/t21-,22+,29+/m1/s1
InChIKeyBEUOXNHFYZOVFM-BXOOBUKZSA-N
XLogP6.06
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.98
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-oxo-7-(trifluoromethyl)-5H-naphthalen-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-oxo-7-(trifluoromethyl)-5H-naphthalen-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-oxo-7-(trifluoromethyl)-5H-naphthalen-2-yl]-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (CID 167541078) is (1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-fluoro-4-[6-oxo-7-(trifluoromethyl)-5H-naphthalen-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-oxo-7-(trifluoromethyl)-5H-naphthalen-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-oxo-7-(trifluoromethyl)-5H-naphthalen-2-yl]-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is O=C1Cc2ccc(C3=C(F)N=C([C@@H]4[C@H]5C[C@H]5c5cc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)C3)cc2C=C1C(F)(F)F.
What is the InChIKey of (1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-fluoro-4-[6-oxo-7-(trifluoromethyl)-5H-naphthalen-2-yl]-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?
The InChIKey is BEUOXNHFYZOVFM-BXOOBUKZSA-N. The full InChI is InChI=1S/C31H19ClF4N6O2/c32-18-3-4-25(41-13-37-39-40-41)19(10-18)17-7-26-21-11-22(21)29(42(26)28(44)9-17)24-12-20(30(33)38-24)15-2-1-14-8-27(43)23(31(34,35)36)6-16(14)5-15/h1-7,9-10,13,21-22,29H,8,11-12H2/t21-,22+,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-oxo-7-(trifluoromethyl)-5H-naphthalen-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-oxo-7-(trifluoromethyl)-5H-naphthalen-2-yl]-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one has a molecular weight of 618.98 g/mol, XLogP of 6.06, 4 rotatable bonds, 0 hydrogen bond donors, and 8 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-oxo-7-(trifluoromethyl)-5H-naphthalen-2-yl]-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is sourced from PubChem (CID 167541078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).