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

C22H14F3N5 — CID 135139548

IUPAC16-methyl-9-[2-[4-(trifluoromethyl)phenyl]ethynyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene
SMILESCc1ccc2c(c1)-n1nncc1Cc1c(C#Cc3ccc(C(F)(F)F)cc3)ncn1-2
InChIInChI=1S/C22H14F3N5/c1-14-2-9-19-21(10-14)30-17(12-27-28-30)11-20-18(26-13-29(19)20)8-5-15-3-6-16(7-4-15)22(23,24)25/h2-4,6-7,9-10,12-13H,11H2,1H3
InChIKeyBHZPLKAJOMRZKS-UHFFFAOYSA-N
MW405.38 g/mol
LogP4.08
Rot. Bonds

About 16-methyl-9-[2-[4-(trifluoromethyl)phenyl]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-methyl-9-[2-[4-(trifluoromethyl)phenyl]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 135139548) has the molecular formula C22H14F3N5 and a molecular weight of 405.38 g/mol. Its IUPAC name is 16-methyl-9-[2-[4-(trifluoromethyl)phenyl]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-methyl-9-[2-[4-(trifluoromethyl)phenyl]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 CID135139548
Molecular FormulaC22H14F3N5
Molecular Weight405.38 g/mol
Exact Mass405.12
IUPAC Name16-methyl-9-[2-[4-(trifluoromethyl)phenyl]ethynyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene
SMILESCc1ccc2c(c1)-n1nncc1Cc1c(C#Cc3ccc(C(F)(F)F)cc3)ncn1-2
InChIInChI=1S/C22H14F3N5/c1-14-2-9-19-21(10-14)30-17(12-27-28-30)11-20-18(26-13-29(19)20)8-5-15-3-6-16(7-4-15)22(23,24)25/h2-4,6-7,9-10,12-13H,11H2,1H3
InChIKeyBHZPLKAJOMRZKS-UHFFFAOYSA-N
XLogP4.08
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 16-methyl-9-[2-[4-(trifluoromethyl)phenyl]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

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Related Compounds

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-[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-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
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
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
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
4-(2,4-dichlorophenyl)-2-(16-methyl-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 135139533
(4S)-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)-4-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole
CID 135142344
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
16-methoxy-9-(1-phenyltriazol-4-yl)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene
CID 146366788
1-(trifluoromethyl)-4-[2-[4-[2-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene
CID 86099970
(5Z)-5-(aminomethylidene)-8-chloro-3-[2-(6-methoxy-3-pyridinyl)ethynyl]-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine
CID 153378846

Frequently Asked Questions

What is the IUPAC name of 16-methyl-9-[2-[4-(trifluoromethyl)phenyl]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-methyl-9-[2-[4-(trifluoromethyl)phenyl]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 135139548) is 16-methyl-9-[2-[4-(trifluoromethyl)phenyl]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-methyl-9-[2-[4-(trifluoromethyl)phenyl]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-methyl-9-[2-[4-(trifluoromethyl)phenyl]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 Cc1ccc2c(c1)-n1nncc1Cc1c(C#Cc3ccc(C(F)(F)F)cc3)ncn1-2.
What is the InChIKey of 16-methyl-9-[2-[4-(trifluoromethyl)phenyl]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 BHZPLKAJOMRZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N5/c1-14-2-9-19-21(10-14)30-17(12-27-28-30)11-20-18(26-13-29(19)20)8-5-15-3-6-16(7-4-15)22(23,24)25/h2-4,6-7,9-10,12-13H,11H2,1H3.
What are the key properties of 16-methyl-9-[2-[4-(trifluoromethyl)phenyl]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-methyl-9-[2-[4-(trifluoromethyl)phenyl]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 405.38 g/mol, XLogP of 4.08, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methyl-9-[2-[4-(trifluoromethyl)phenyl]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 135139548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).