16-chloro-9-[2-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]ethynyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene

C21H12ClF3N6O — CID 156522930

IUPAC16-chloro-9-[2-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]ethynyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene
SMILESCOc1ncc(C#Cc2ncn3c2Cc2cnnn2-c2cc(Cl)ccc2-3)cc1C(F)(F)F
InChIInChI=1S/C21H12ClF3N6O/c1-32-20-15(21(23,24)25)6-12(9-26-20)2-4-16-18-8-14-10-28-29-31(14)19-7-13(22)3-5-17(19)30(18)11-27-16/h3,5-7,9-11H,8H2,1H3
InChIKeyJOLBLFSWVGITJA-UHFFFAOYSA-N
MW456.82 g/mol
LogP3.83
Rot. Bonds1

About 16-chloro-9-[2-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]ethynyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene

16-chloro-9-[2-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]ethynyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene (PubChem CID 156522930) has the molecular formula C21H12ClF3N6O and a molecular weight of 456.82 g/mol. Its IUPAC name is 16-chloro-9-[2-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]ethynyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene.

Molecular Properties

Compound Name16-chloro-9-[2-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]ethynyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene
PubChem CID156522930
Molecular FormulaC21H12ClF3N6O
Molecular Weight456.82 g/mol
Exact Mass456.07
IUPAC Name16-chloro-9-[2-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]ethynyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene
SMILESCOc1ncc(C#Cc2ncn3c2Cc2cnnn2-c2cc(Cl)ccc2-3)cc1C(F)(F)F
InChIInChI=1S/C21H12ClF3N6O/c1-32-20-15(21(23,24)25)6-12(9-26-20)2-4-16-18-8-14-10-28-29-31(14)19-7-13(22)3-5-17(19)30(18)11-27-16/h3,5-7,9-11H,8H2,1H3
InChIKeyJOLBLFSWVGITJA-UHFFFAOYSA-N
XLogP3.83
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.82
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 16-chloro-9-[2-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]ethynyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene with MolForge

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

Launch Full Analysis

Related Compounds

16-chloro-9-[2-(5-methoxy-2-pyridinyl)ethynyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene
CID 146366837
16-methyl-9-(2-phenylethynyl)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene
CID 135139545
9-bromo-16-chloro-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene
CID 135139594
16-chloro-9-(phenoxymethyl)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene
CID 135139583
16-methoxy-9-[2-(1-methylpyrrol-2-yl)ethynyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene
CID 163594941
9-[2-(2,3-dimethylimidazol-4-yl)ethynyl]-16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene
CID 159514057
16-chloro-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carbaldehyde
CID 140879721
(5Z)-5-(aminomethylidene)-8-chloro-3-[2-(6-methoxy-3-pyridinyl)ethynyl]-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine
CID 153378846
2-(16-chloro-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-4-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole
CID 142401676
2-(16-methoxy-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-1,3-oxazole
CID 135142345
16-(difluoromethoxy)-9-[2-(1-phenylcyclopropyl)ethynyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene
CID 146366781
2-(16-chloro-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-4-phenyl-1,3-oxazole
CID 135139527

Frequently Asked Questions

What is the IUPAC name of 16-chloro-9-[2-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]ethynyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene?
The IUPAC name of 16-chloro-9-[2-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]ethynyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene (CID 156522930) is 16-chloro-9-[2-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]ethynyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene.
What is the SMILES notation for 16-chloro-9-[2-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]ethynyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene?
The canonical SMILES for 16-chloro-9-[2-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]ethynyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene is COc1ncc(C#Cc2ncn3c2Cc2cnnn2-c2cc(Cl)ccc2-3)cc1C(F)(F)F.
What is the InChIKey of 16-chloro-9-[2-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]ethynyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene?
The InChIKey is JOLBLFSWVGITJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClF3N6O/c1-32-20-15(21(23,24)25)6-12(9-26-20)2-4-16-18-8-14-10-28-29-31(14)19-7-13(22)3-5-17(19)30(18)11-27-16/h3,5-7,9-11H,8H2,1H3.
What are the key properties of 16-chloro-9-[2-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]ethynyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene?
16-chloro-9-[2-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]ethynyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene has a molecular weight of 456.82 g/mol, XLogP of 3.83, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 16-chloro-9-[2-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]ethynyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene is sourced from PubChem (CID 156522930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).