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

C31H21Cl2F2N5O2 — CID 167657162

IUPAC(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-(1-fluoro-6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
SMILESO=C1CCc2c(ccc(C3=C(F)N=C([C@@H]4[C@H]5C[C@H]5c5cc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)C3)c2F)C1
InChIInChI=1S/C31H21Cl2F2N5O2/c32-16-2-6-25(39-13-27(33)37-38-39)20(10-16)15-8-26-21-11-22(21)30(40(26)28(42)9-15)24-12-23(31(35)36-24)19-4-1-14-7-17(41)3-5-18(14)29(19)34/h1-2,4,6,8-10,13,21-22,30H,3,5,7,11-12H2/t21-,22+,30+/m1/s1
InChIKeyRKQHEEJBRLNTSX-DGIFUFQNSA-N
MW604.44 g/mol
LogP6.44
Rot. Bonds4

About (1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-(1-fluoro-6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one

(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-(1-fluoro-6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (PubChem CID 167657162) has the molecular formula C31H21Cl2F2N5O2 and a molecular weight of 604.44 g/mol. Its IUPAC name is (1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-(1-fluoro-6-oxo-7,8-dihydro-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-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-(1-fluoro-6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
PubChem CID167657162
Molecular FormulaC31H21Cl2F2N5O2
Molecular Weight604.44 g/mol
Exact Mass603.10
IUPAC Name(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-(1-fluoro-6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
SMILESO=C1CCc2c(ccc(C3=C(F)N=C([C@@H]4[C@H]5C[C@H]5c5cc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)C3)c2F)C1
InChIInChI=1S/C31H21Cl2F2N5O2/c32-16-2-6-25(39-13-27(33)37-38-39)20(10-16)15-8-26-21-11-22(21)30(40(26)28(42)9-15)24-12-23(31(35)36-24)19-4-1-14-7-17(41)3-5-18(14)29(19)34/h1-2,4,6,8-10,13,21-22,30H,3,5,7,11-12H2/t21-,22+,30+/m1/s1
InChIKeyRKQHEEJBRLNTSX-DGIFUFQNSA-N
XLogP6.44
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.44
LogP ≤ 56.44
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-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-(1-fluoro-6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-(1-fluoro-6-oxo-7,8-dihydro-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-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-(1-fluoro-6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (CID 167657162) is (1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-(1-fluoro-6-oxo-7,8-dihydro-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-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-(1-fluoro-6-oxo-7,8-dihydro-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-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-(1-fluoro-6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is O=C1CCc2c(ccc(C3=C(F)N=C([C@@H]4[C@H]5C[C@H]5c5cc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)C3)c2F)C1.
What is the InChIKey of (1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-(1-fluoro-6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?
The InChIKey is RKQHEEJBRLNTSX-DGIFUFQNSA-N. The full InChI is InChI=1S/C31H21Cl2F2N5O2/c32-16-2-6-25(39-13-27(33)37-38-39)20(10-16)15-8-26-21-11-22(21)30(40(26)28(42)9-15)24-12-23(31(35)36-24)19-4-1-14-7-17(41)3-5-18(14)29(19)34/h1-2,4,6,8-10,13,21-22,30H,3,5,7,11-12H2/t21-,22+,30+/m1/s1.
What are the key properties of (1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-(1-fluoro-6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?
(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-(1-fluoro-6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one has a molecular weight of 604.44 g/mol, XLogP of 6.44, 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-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-(1-fluoro-6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is sourced from PubChem (CID 167657162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).