(2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[4-(1-chloro-6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one

C30H20Cl3FN6O2 — CID 167600172

IUPAC(2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[4-(1-chloro-6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one
SMILESO=C1CCc2c(ccc(C3=C(F)N=C([C@@H]4[C@H]5C[C@H]5c5nc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)C3)c2Cl)C1
InChIInChI=1S/C30H20Cl3FN6O2/c31-14-2-6-24(39-12-25(32)37-38-39)21(8-14)22-11-26(42)40-28(18-9-20(18)30(40)36-22)23-10-19(29(34)35-23)17-4-1-13-7-15(41)3-5-16(13)27(17)33/h1-2,4,6,8,11-12,18,20,28H,3,5,7,9-10H2/t18-,20+,28-/m0/s1
InChIKeyJPSBIGIMMQMANA-HQAUOVNASA-N
MW621.89 g/mol
LogP6.35
Rot. Bonds4

About (2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[4-(1-chloro-6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one

(2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[4-(1-chloro-6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one (PubChem CID 167600172) has the molecular formula C30H20Cl3FN6O2 and a molecular weight of 621.89 g/mol. Its IUPAC name is (2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[4-(1-chloro-6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one.

Molecular Properties

Compound Name(2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[4-(1-chloro-6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one
PubChem CID167600172
Molecular FormulaC30H20Cl3FN6O2
Molecular Weight621.89 g/mol
Exact Mass620.07
IUPAC Name(2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[4-(1-chloro-6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one
SMILESO=C1CCc2c(ccc(C3=C(F)N=C([C@@H]4[C@H]5C[C@H]5c5nc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)C3)c2Cl)C1
InChIInChI=1S/C30H20Cl3FN6O2/c31-14-2-6-24(39-12-25(32)37-38-39)21(8-14)22-11-26(42)40-28(18-9-20(18)30(40)36-22)23-10-19(29(34)35-23)17-4-1-13-7-15(41)3-5-16(13)27(17)33/h1-2,4,6,8,11-12,18,20,28H,3,5,7,9-10H2/t18-,20+,28-/m0/s1
InChIKeyJPSBIGIMMQMANA-HQAUOVNASA-N
XLogP6.35
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.89
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[4-(1-chloro-6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one?
The IUPAC name of (2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[4-(1-chloro-6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one (CID 167600172) is (2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[4-(1-chloro-6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one.
What is the SMILES notation for (2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[4-(1-chloro-6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one?
The canonical SMILES for (2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[4-(1-chloro-6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one is O=C1CCc2c(ccc(C3=C(F)N=C([C@@H]4[C@H]5C[C@H]5c5nc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)C3)c2Cl)C1.
What is the InChIKey of (2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[4-(1-chloro-6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one?
The InChIKey is JPSBIGIMMQMANA-HQAUOVNASA-N. The full InChI is InChI=1S/C30H20Cl3FN6O2/c31-14-2-6-24(39-12-25(32)37-38-39)21(8-14)22-11-26(42)40-28(18-9-20(18)30(40)36-22)23-10-19(29(34)35-23)17-4-1-13-7-15(41)3-5-16(13)27(17)33/h1-2,4,6,8,11-12,18,20,28H,3,5,7,9-10H2/t18-,20+,28-/m0/s1.
What are the key properties of (2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[4-(1-chloro-6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one?
(2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[4-(1-chloro-6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one has a molecular weight of 621.89 g/mol, XLogP of 6.35, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[4-(1-chloro-6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one is sourced from PubChem (CID 167600172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).