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

C30H21Cl2FN6O2 — CID 167623604

IUPAC(2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one
SMILESO=C1CCc2cc(C3=C(F)N=C([C@@H]4[C@H]5C[C@H]5c5nc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)C3)ccc2C1
InChIInChI=1S/C30H21Cl2FN6O2/c31-17-4-6-25(38-13-26(32)36-37-38)22(9-17)23-12-27(41)39-28(20-10-21(20)30(39)35-23)24-11-19(29(33)34-24)16-2-1-15-8-18(40)5-3-14(15)7-16/h1-2,4,6-7,9,12-13,20-21,28H,3,5,8,10-11H2/t20-,21+,28-/m0/s1
InChIKeyMTWRCKZNSBODLO-GTNJKRJXSA-N
MW587.44 g/mol
LogP5.70
Rot. Bonds4

About (2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-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-[5-fluoro-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one (PubChem CID 167623604) has the molecular formula C30H21Cl2FN6O2 and a molecular weight of 587.44 g/mol. Its IUPAC name is (2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-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-[5-fluoro-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one
PubChem CID167623604
Molecular FormulaC30H21Cl2FN6O2
Molecular Weight587.44 g/mol
Exact Mass586.11
IUPAC Name(2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one
SMILESO=C1CCc2cc(C3=C(F)N=C([C@@H]4[C@H]5C[C@H]5c5nc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)C3)ccc2C1
InChIInChI=1S/C30H21Cl2FN6O2/c31-17-4-6-25(38-13-26(32)36-37-38)22(9-17)23-12-27(41)39-28(20-10-21(20)30(39)35-23)24-11-19(29(33)34-24)16-2-1-15-8-18(40)5-3-14(15)7-16/h1-2,4,6-7,9,12-13,20-21,28H,3,5,8,10-11H2/t20-,21+,28-/m0/s1
InChIKeyMTWRCKZNSBODLO-GTNJKRJXSA-N
XLogP5.70
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.44
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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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-[5-fluoro-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-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-[5-fluoro-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one (CID 167623604) is (2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-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-[5-fluoro-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-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-[5-fluoro-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one is O=C1CCc2cc(C3=C(F)N=C([C@@H]4[C@H]5C[C@H]5c5nc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)C3)ccc2C1.
What is the InChIKey of (2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one?
The InChIKey is MTWRCKZNSBODLO-GTNJKRJXSA-N. The full InChI is InChI=1S/C30H21Cl2FN6O2/c31-17-4-6-25(38-13-26(32)36-37-38)22(9-17)23-12-27(41)39-28(20-10-21(20)30(39)35-23)24-11-19(29(33)34-24)16-2-1-15-8-18(40)5-3-14(15)7-16/h1-2,4,6-7,9,12-13,20-21,28H,3,5,8,10-11H2/t20-,21+,28-/m0/s1.
What are the key properties of (2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-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-[5-fluoro-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one has a molecular weight of 587.44 g/mol, XLogP of 5.70, 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-[5-fluoro-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one is sourced from PubChem (CID 167623604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).