4-chloro-3-[12-[(1-methyl-1,2,4-triazol-3-yl)methyl]-11,13-dioxo-10-[(3,4,5-trifluorophenyl)methyl]-3,4,6,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-7-yl]benzonitrile

C26H15ClF3N9O2 — CID 172537924

IUPAC4-chloro-3-[12-[(1-methyl-1,2,4-triazol-3-yl)methyl]-11,13-dioxo-10-[(3,4,5-trifluorophenyl)methyl]-3,4,6,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-7-yl]benzonitrile
SMILESCn1cnc(Cn2c(=O)c3c(cc(-c4cc(C#N)ccc4Cl)n4cnnc34)n(Cc3cc(F)c(F)c(F)c3)c2=O)n1
InChIInChI=1S/C26H15ClF3N9O2/c1-36-11-32-21(35-36)10-38-25(40)22-20(37(26(38)41)9-14-5-17(28)23(30)18(29)6-14)7-19(39-12-33-34-24(22)39)15-4-13(8-31)2-3-16(15)27/h2-7,11-12H,9-10H2,1H3
InChIKeyOYHDDZHRLWCUEZ-UHFFFAOYSA-N
MW577.91 g/mol
LogP3.04
Rot. Bonds5

About 4-chloro-3-[12-[(1-methyl-1,2,4-triazol-3-yl)methyl]-11,13-dioxo-10-[(3,4,5-trifluorophenyl)methyl]-3,4,6,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-7-yl]benzonitrile

4-chloro-3-[12-[(1-methyl-1,2,4-triazol-3-yl)methyl]-11,13-dioxo-10-[(3,4,5-trifluorophenyl)methyl]-3,4,6,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-7-yl]benzonitrile (PubChem CID 172537924) has the molecular formula C26H15ClF3N9O2 and a molecular weight of 577.91 g/mol. Its IUPAC name is 4-chloro-3-[12-[(1-methyl-1,2,4-triazol-3-yl)methyl]-11,13-dioxo-10-[(3,4,5-trifluorophenyl)methyl]-3,4,6,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-7-yl]benzonitrile.

Molecular Properties

Compound Name4-chloro-3-[12-[(1-methyl-1,2,4-triazol-3-yl)methyl]-11,13-dioxo-10-[(3,4,5-trifluorophenyl)methyl]-3,4,6,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-7-yl]benzonitrile
PubChem CID172537924
Molecular FormulaC26H15ClF3N9O2
Molecular Weight577.91 g/mol
Exact Mass577.10
IUPAC Name4-chloro-3-[12-[(1-methyl-1,2,4-triazol-3-yl)methyl]-11,13-dioxo-10-[(3,4,5-trifluorophenyl)methyl]-3,4,6,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-7-yl]benzonitrile
SMILESCn1cnc(Cn2c(=O)c3c(cc(-c4cc(C#N)ccc4Cl)n4cnnc34)n(Cc3cc(F)c(F)c(F)c3)c2=O)n1
InChIInChI=1S/C26H15ClF3N9O2/c1-36-11-32-21(35-36)10-38-25(40)22-20(37(26(38)41)9-14-5-17(28)23(30)18(29)6-14)7-19(39-12-33-34-24(22)39)15-4-13(8-31)2-3-16(15)27/h2-7,11-12H,9-10H2,1H3
InChIKeyOYHDDZHRLWCUEZ-UHFFFAOYSA-N
XLogP3.04
TPSA128.69 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.91
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 4-chloro-3-[12-[(1-methyl-1,2,4-triazol-3-yl)methyl]-11,13-dioxo-10-[(3,4,5-trifluorophenyl)methyl]-3,4,6,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-7-yl]benzonitrile with MolForge

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Related Compounds

4-chloro-3-[5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dioxo-1-[(3,4,5-trifluorophenyl)methyl]quinazolin-7-yl]benzonitrile
CID 172538089
4-chloro-3-[6-[(3-chloro-4,5-difluorophenyl)methyl]-8-[(1-methyl-1,2,4-triazol-3-yl)methyl]-7,9-dioxo-2,3-dihydrofuro[2,3-f]quinazolin-4-yl]benzonitrile
CID 172537774
4-chloro-3-[6-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dioxo-1-[(3,4,5-trifluorophenyl)methyl]pyrido[3,2-d]pyrimidin-7-yl]benzonitrile
CID 172537731
7-(2-chloro-5-dimethylphosphorylphenyl)-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione
CID 172537823
7-[2-chloro-5-(hydroxymethyl)phenyl]-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione
CID 172538036
7-[2-chloro-5-(methylsulfonimidoyl)phenyl]-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione
CID 172537807
4-chloro-3-[3-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-methyl-2,4,5-trioxo-1-[(3,4,5-trifluorophenyl)methyl]pyrido[4,3-d]pyrimidin-7-yl]benzonitrile
CID 172537637
4-chloro-3-[7,9-dioxo-8-(pyrimidin-2-ylmethyl)-6-[(3,4,5-trifluorophenyl)methyl]-2,3-dihydrofuro[2,3-f]quinazolin-4-yl]benzonitrile
CID 172537621
7-(6-chloroquinolin-5-yl)-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione
CID 172537974
4-chloro-3-[5-methoxy-3-(5-methylpyridazin-3-yl)-2,4-dioxo-1-[(3,4,5-trifluorophenyl)methyl]pyrido[4,3-d]pyrimidin-7-yl]benzonitrile
CID 172537773
7-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[(3-chloro-4,5-difluorophenyl)methyl]-6-methyl-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrido[4,3-d]pyrimidine-2,4,5-trione
CID 172537752
2-[6-(1,3-dihydroisoindol-2-yl)-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile
CID 176510486

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[12-[(1-methyl-1,2,4-triazol-3-yl)methyl]-11,13-dioxo-10-[(3,4,5-trifluorophenyl)methyl]-3,4,6,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-7-yl]benzonitrile?
The IUPAC name of 4-chloro-3-[12-[(1-methyl-1,2,4-triazol-3-yl)methyl]-11,13-dioxo-10-[(3,4,5-trifluorophenyl)methyl]-3,4,6,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-7-yl]benzonitrile (CID 172537924) is 4-chloro-3-[12-[(1-methyl-1,2,4-triazol-3-yl)methyl]-11,13-dioxo-10-[(3,4,5-trifluorophenyl)methyl]-3,4,6,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-7-yl]benzonitrile.
What is the SMILES notation for 4-chloro-3-[12-[(1-methyl-1,2,4-triazol-3-yl)methyl]-11,13-dioxo-10-[(3,4,5-trifluorophenyl)methyl]-3,4,6,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-7-yl]benzonitrile?
The canonical SMILES for 4-chloro-3-[12-[(1-methyl-1,2,4-triazol-3-yl)methyl]-11,13-dioxo-10-[(3,4,5-trifluorophenyl)methyl]-3,4,6,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-7-yl]benzonitrile is Cn1cnc(Cn2c(=O)c3c(cc(-c4cc(C#N)ccc4Cl)n4cnnc34)n(Cc3cc(F)c(F)c(F)c3)c2=O)n1.
What is the InChIKey of 4-chloro-3-[12-[(1-methyl-1,2,4-triazol-3-yl)methyl]-11,13-dioxo-10-[(3,4,5-trifluorophenyl)methyl]-3,4,6,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-7-yl]benzonitrile?
The InChIKey is OYHDDZHRLWCUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15ClF3N9O2/c1-36-11-32-21(35-36)10-38-25(40)22-20(37(26(38)41)9-14-5-17(28)23(30)18(29)6-14)7-19(39-12-33-34-24(22)39)15-4-13(8-31)2-3-16(15)27/h2-7,11-12H,9-10H2,1H3.
What are the key properties of 4-chloro-3-[12-[(1-methyl-1,2,4-triazol-3-yl)methyl]-11,13-dioxo-10-[(3,4,5-trifluorophenyl)methyl]-3,4,6,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-7-yl]benzonitrile?
4-chloro-3-[12-[(1-methyl-1,2,4-triazol-3-yl)methyl]-11,13-dioxo-10-[(3,4,5-trifluorophenyl)methyl]-3,4,6,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-7-yl]benzonitrile has a molecular weight of 577.91 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[12-[(1-methyl-1,2,4-triazol-3-yl)methyl]-11,13-dioxo-10-[(3,4,5-trifluorophenyl)methyl]-3,4,6,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-7-yl]benzonitrile is sourced from PubChem (CID 172537924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).