(2R,3S,6R)-3-(3,5-difluorophenyl)-5-[(1-methylpyrazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane

C20H24F2N4 — CID 56915392

IUPAC(2R,3S,6R)-3-(3,5-difluorophenyl)-5-[(1-methylpyrazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane
SMILESCn1cc(CN2C[C@H](c3cc(F)cc(F)c3)[C@@H]3[C@H]2C2CCN3CC2)cn1
InChIInChI=1S/C20H24F2N4/c1-24-10-13(9-23-24)11-26-12-18(15-6-16(21)8-17(22)7-15)20-19(26)14-2-4-25(20)5-3-14/h6-10,14,18-20H,2-5,11-12H2,1H3/t18-,19-,20-/m1/s1
InChIKeyPLSHJXPFMHNUHN-VAMGGRTRSA-N
MW358.44 g/mol
LogP2.76
Rot. Bonds3

About (2R,3S,6R)-3-(3,5-difluorophenyl)-5-[(1-methylpyrazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane

(2R,3S,6R)-3-(3,5-difluorophenyl)-5-[(1-methylpyrazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane (PubChem CID 56915392) has the molecular formula C20H24F2N4 and a molecular weight of 358.44 g/mol. Its IUPAC name is (2R,3S,6R)-3-(3,5-difluorophenyl)-5-[(1-methylpyrazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane.

Molecular Properties

Compound Name(2R,3S,6R)-3-(3,5-difluorophenyl)-5-[(1-methylpyrazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane
PubChem CID56915392
Molecular FormulaC20H24F2N4
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Name(2R,3S,6R)-3-(3,5-difluorophenyl)-5-[(1-methylpyrazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane
SMILESCn1cc(CN2C[C@H](c3cc(F)cc(F)c3)[C@@H]3[C@H]2C2CCN3CC2)cn1
InChIInChI=1S/C20H24F2N4/c1-24-10-13(9-23-24)11-26-12-18(15-6-16(21)8-17(22)7-15)20-19(26)14-2-4-25(20)5-3-14/h6-10,14,18-20H,2-5,11-12H2,1H3/t18-,19-,20-/m1/s1
InChIKeyPLSHJXPFMHNUHN-VAMGGRTRSA-N
XLogP2.76
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2R,3S,6R)-3-(3,5-difluorophenyl)-5-[(1-methylpyrazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3S,6R)-3-(3,5-difluorophenyl)-5-[(1-methylpyrazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane?
The IUPAC name of (2R,3S,6R)-3-(3,5-difluorophenyl)-5-[(1-methylpyrazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane (CID 56915392) is (2R,3S,6R)-3-(3,5-difluorophenyl)-5-[(1-methylpyrazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane.
What is the SMILES notation for (2R,3S,6R)-3-(3,5-difluorophenyl)-5-[(1-methylpyrazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane?
The canonical SMILES for (2R,3S,6R)-3-(3,5-difluorophenyl)-5-[(1-methylpyrazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane is Cn1cc(CN2C[C@H](c3cc(F)cc(F)c3)[C@@H]3[C@H]2C2CCN3CC2)cn1.
What is the InChIKey of (2R,3S,6R)-3-(3,5-difluorophenyl)-5-[(1-methylpyrazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane?
The InChIKey is PLSHJXPFMHNUHN-VAMGGRTRSA-N. The full InChI is InChI=1S/C20H24F2N4/c1-24-10-13(9-23-24)11-26-12-18(15-6-16(21)8-17(22)7-15)20-19(26)14-2-4-25(20)5-3-14/h6-10,14,18-20H,2-5,11-12H2,1H3/t18-,19-,20-/m1/s1.
What are the key properties of (2R,3S,6R)-3-(3,5-difluorophenyl)-5-[(1-methylpyrazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane?
(2R,3S,6R)-3-(3,5-difluorophenyl)-5-[(1-methylpyrazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane has a molecular weight of 358.44 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,6R)-3-(3,5-difluorophenyl)-5-[(1-methylpyrazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane is sourced from PubChem (CID 56915392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).