3-[4-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyrazol-1-yl]propanenitrile

C28H24F2N6 — CID 139432143

IUPAC3-[4-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyrazol-1-yl]propanenitrile
SMILESCC1(C)[C@H]2CC[C@]1(c1cccc(-c3cnn(CCC#N)c3)n1)c1nnc(-c3c(F)cccc3F)cc12
InChIInChI=1S/C28H24F2N6/c1-27(2)19-10-11-28(27,24-9-4-8-22(33-24)17-15-32-36(16-17)13-5-12-31)26-18(19)14-23(34-35-26)25-20(29)6-3-7-21(25)30/h3-4,6-9,14-16,19H,5,10-11,13H2,1-2H3/t19-,28-/m0/s1
InChIKeyPXPPTLYRBOXBGK-VKGTZQKMSA-N
MW482.54 g/mol
LogP5.80
Rot. Bonds5

About 3-[4-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyrazol-1-yl]propanenitrile

3-[4-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyrazol-1-yl]propanenitrile (PubChem CID 139432143) has the molecular formula C28H24F2N6 and a molecular weight of 482.54 g/mol. Its IUPAC name is 3-[4-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyrazol-1-yl]propanenitrile
PubChem CID139432143
Molecular FormulaC28H24F2N6
Molecular Weight482.54 g/mol
Exact Mass482.20
IUPAC Name3-[4-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyrazol-1-yl]propanenitrile
SMILESCC1(C)[C@H]2CC[C@]1(c1cccc(-c3cnn(CCC#N)c3)n1)c1nnc(-c3c(F)cccc3F)cc12
InChIInChI=1S/C28H24F2N6/c1-27(2)19-10-11-28(27,24-9-4-8-22(33-24)17-15-32-36(16-17)13-5-12-31)26-18(19)14-23(34-35-26)25-20(29)6-3-7-21(25)30/h3-4,6-9,14-16,19H,5,10-11,13H2,1-2H3/t19-,28-/m0/s1
InChIKeyPXPPTLYRBOXBGK-VKGTZQKMSA-N
XLogP5.80
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.54
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[4-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyrazol-1-yl]propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[4-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyrazol-1-yl]propanenitrile (CID 139432143) is 3-[4-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyrazol-1-yl]propanenitrile is CC1(C)[C@H]2CC[C@]1(c1cccc(-c3cnn(CCC#N)c3)n1)c1nnc(-c3c(F)cccc3F)cc12.
What is the InChIKey of 3-[4-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyrazol-1-yl]propanenitrile?
The InChIKey is PXPPTLYRBOXBGK-VKGTZQKMSA-N. The full InChI is InChI=1S/C28H24F2N6/c1-27(2)19-10-11-28(27,24-9-4-8-22(33-24)17-15-32-36(16-17)13-5-12-31)26-18(19)14-23(34-35-26)25-20(29)6-3-7-21(25)30/h3-4,6-9,14-16,19H,5,10-11,13H2,1-2H3/t19-,28-/m0/s1.
What are the key properties of 3-[4-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyrazol-1-yl]propanenitrile?
3-[4-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyrazol-1-yl]propanenitrile has a molecular weight of 482.54 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 139432143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).