9-[(2-fluoro-3-pyridinyl)methyl]-4,5,13-trimethyl-7-phenyl-3-thia-1,8,9,11,12-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

C22H19FN6S — CID 146478973

IUPAC9-[(2-fluoro-3-pyridinyl)methyl]-4,5,13-trimethyl-7-phenyl-3-thia-1,8,9,11,12-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCc1sc2c(c1C)C(c1ccccc1)=NN(Cc1cccnc1F)c1nnc(C)n1-2
InChIInChI=1S/C22H19FN6S/c1-13-14(2)30-21-18(13)19(16-8-5-4-6-9-16)27-28(22-26-25-15(3)29(21)22)12-17-10-7-11-24-20(17)23/h4-11H,12H2,1-3H3
InChIKeyCXZHNBWPYRPFLO-UHFFFAOYSA-N
MW418.50 g/mol
LogP4.56
Rot. Bonds3

About 9-[(2-fluoro-3-pyridinyl)methyl]-4,5,13-trimethyl-7-phenyl-3-thia-1,8,9,11,12-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

9-[(2-fluoro-3-pyridinyl)methyl]-4,5,13-trimethyl-7-phenyl-3-thia-1,8,9,11,12-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (PubChem CID 146478973) has the molecular formula C22H19FN6S and a molecular weight of 418.50 g/mol. Its IUPAC name is 9-[(2-fluoro-3-pyridinyl)methyl]-4,5,13-trimethyl-7-phenyl-3-thia-1,8,9,11,12-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.

Molecular Properties

Compound Name9-[(2-fluoro-3-pyridinyl)methyl]-4,5,13-trimethyl-7-phenyl-3-thia-1,8,9,11,12-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
PubChem CID146478973
Molecular FormulaC22H19FN6S
Molecular Weight418.50 g/mol
Exact Mass418.14
IUPAC Name9-[(2-fluoro-3-pyridinyl)methyl]-4,5,13-trimethyl-7-phenyl-3-thia-1,8,9,11,12-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCc1sc2c(c1C)C(c1ccccc1)=NN(Cc1cccnc1F)c1nnc(C)n1-2
InChIInChI=1S/C22H19FN6S/c1-13-14(2)30-21-18(13)19(16-8-5-4-6-9-16)27-28(22-26-25-15(3)29(21)22)12-17-10-7-11-24-20(17)23/h4-11H,12H2,1-3H3
InChIKeyCXZHNBWPYRPFLO-UHFFFAOYSA-N
XLogP4.56
TPSA59.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[(2-fluoro-3-pyridinyl)methyl]-4,5,13-trimethyl-7-phenyl-3-thia-1,8,9,11,12-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The IUPAC name of 9-[(2-fluoro-3-pyridinyl)methyl]-4,5,13-trimethyl-7-phenyl-3-thia-1,8,9,11,12-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (CID 146478973) is 9-[(2-fluoro-3-pyridinyl)methyl]-4,5,13-trimethyl-7-phenyl-3-thia-1,8,9,11,12-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.
What is the SMILES notation for 9-[(2-fluoro-3-pyridinyl)methyl]-4,5,13-trimethyl-7-phenyl-3-thia-1,8,9,11,12-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The canonical SMILES for 9-[(2-fluoro-3-pyridinyl)methyl]-4,5,13-trimethyl-7-phenyl-3-thia-1,8,9,11,12-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is Cc1sc2c(c1C)C(c1ccccc1)=NN(Cc1cccnc1F)c1nnc(C)n1-2.
What is the InChIKey of 9-[(2-fluoro-3-pyridinyl)methyl]-4,5,13-trimethyl-7-phenyl-3-thia-1,8,9,11,12-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The InChIKey is CXZHNBWPYRPFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6S/c1-13-14(2)30-21-18(13)19(16-8-5-4-6-9-16)27-28(22-26-25-15(3)29(21)22)12-17-10-7-11-24-20(17)23/h4-11H,12H2,1-3H3.
What are the key properties of 9-[(2-fluoro-3-pyridinyl)methyl]-4,5,13-trimethyl-7-phenyl-3-thia-1,8,9,11,12-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
9-[(2-fluoro-3-pyridinyl)methyl]-4,5,13-trimethyl-7-phenyl-3-thia-1,8,9,11,12-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene has a molecular weight of 418.50 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2-fluoro-3-pyridinyl)methyl]-4,5,13-trimethyl-7-phenyl-3-thia-1,8,9,11,12-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is sourced from PubChem (CID 146478973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).