4-[(2,6-dichloro-3-fluorophenyl)methoxymethyl]-12-(1-piperidin-4-ylpyrazol-4-yl)-8,9,11-triazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraene

C25H25Cl2FN6O — CID 177378535

IUPAC4-[(2,6-dichloro-3-fluorophenyl)methoxymethyl]-12-(1-piperidin-4-ylpyrazol-4-yl)-8,9,11-triazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraene
SMILESFc1ccc(Cl)c(COCC2Cc3cn4ncnc(-c5cnn(C6CCNCC6)c5)c4c3C2)c1Cl
InChIInChI=1S/C25H25Cl2FN6O/c26-21-1-2-22(28)23(27)20(21)13-35-12-15-7-16-10-34-25(19(16)8-15)24(30-14-32-34)17-9-31-33(11-17)18-3-5-29-6-4-18/h1-2,9-11,14-15,18,29H,3-8,12-13H2
InChIKeyIWWKFNUCZJIMLN-UHFFFAOYSA-N
MW515.42 g/mol
LogP4.89
Rot. Bonds6

About 4-[(2,6-dichloro-3-fluorophenyl)methoxymethyl]-12-(1-piperidin-4-ylpyrazol-4-yl)-8,9,11-triazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraene

4-[(2,6-dichloro-3-fluorophenyl)methoxymethyl]-12-(1-piperidin-4-ylpyrazol-4-yl)-8,9,11-triazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraene (PubChem CID 177378535) has the molecular formula C25H25Cl2FN6O and a molecular weight of 515.42 g/mol. Its IUPAC name is 4-[(2,6-dichloro-3-fluorophenyl)methoxymethyl]-12-(1-piperidin-4-ylpyrazol-4-yl)-8,9,11-triazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraene.

Molecular Properties

Compound Name4-[(2,6-dichloro-3-fluorophenyl)methoxymethyl]-12-(1-piperidin-4-ylpyrazol-4-yl)-8,9,11-triazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraene
PubChem CID177378535
Molecular FormulaC25H25Cl2FN6O
Molecular Weight515.42 g/mol
Exact Mass514.15
IUPAC Name4-[(2,6-dichloro-3-fluorophenyl)methoxymethyl]-12-(1-piperidin-4-ylpyrazol-4-yl)-8,9,11-triazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraene
SMILESFc1ccc(Cl)c(COCC2Cc3cn4ncnc(-c5cnn(C6CCNCC6)c5)c4c3C2)c1Cl
InChIInChI=1S/C25H25Cl2FN6O/c26-21-1-2-22(28)23(27)20(21)13-35-12-15-7-16-10-34-25(19(16)8-15)24(30-14-32-34)17-9-31-33(11-17)18-3-5-29-6-4-18/h1-2,9-11,14-15,18,29H,3-8,12-13H2
InChIKeyIWWKFNUCZJIMLN-UHFFFAOYSA-N
XLogP4.89
TPSA69.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.42
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dichloro-3-fluorophenyl)methoxymethyl]-12-(1-piperidin-4-ylpyrazol-4-yl)-8,9,11-triazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraene?
The IUPAC name of 4-[(2,6-dichloro-3-fluorophenyl)methoxymethyl]-12-(1-piperidin-4-ylpyrazol-4-yl)-8,9,11-triazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraene (CID 177378535) is 4-[(2,6-dichloro-3-fluorophenyl)methoxymethyl]-12-(1-piperidin-4-ylpyrazol-4-yl)-8,9,11-triazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraene.
What is the SMILES notation for 4-[(2,6-dichloro-3-fluorophenyl)methoxymethyl]-12-(1-piperidin-4-ylpyrazol-4-yl)-8,9,11-triazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraene?
The canonical SMILES for 4-[(2,6-dichloro-3-fluorophenyl)methoxymethyl]-12-(1-piperidin-4-ylpyrazol-4-yl)-8,9,11-triazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraene is Fc1ccc(Cl)c(COCC2Cc3cn4ncnc(-c5cnn(C6CCNCC6)c5)c4c3C2)c1Cl.
What is the InChIKey of 4-[(2,6-dichloro-3-fluorophenyl)methoxymethyl]-12-(1-piperidin-4-ylpyrazol-4-yl)-8,9,11-triazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraene?
The InChIKey is IWWKFNUCZJIMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2FN6O/c26-21-1-2-22(28)23(27)20(21)13-35-12-15-7-16-10-34-25(19(16)8-15)24(30-14-32-34)17-9-31-33(11-17)18-3-5-29-6-4-18/h1-2,9-11,14-15,18,29H,3-8,12-13H2.
What are the key properties of 4-[(2,6-dichloro-3-fluorophenyl)methoxymethyl]-12-(1-piperidin-4-ylpyrazol-4-yl)-8,9,11-triazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraene?
4-[(2,6-dichloro-3-fluorophenyl)methoxymethyl]-12-(1-piperidin-4-ylpyrazol-4-yl)-8,9,11-triazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraene has a molecular weight of 515.42 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dichloro-3-fluorophenyl)methoxymethyl]-12-(1-piperidin-4-ylpyrazol-4-yl)-8,9,11-triazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraene is sourced from PubChem (CID 177378535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).