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

C27H25F2N5O2S — CID 139432066

IUPAC(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-[1-(methylsulfonylmethyl)pyrazol-4-yl]-2-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESCC1(C)[C@H]2CC[C@]1(c1cccc(-c3cnn(CS(C)(=O)=O)c3)n1)c1nnc(-c3c(F)cccc3F)cc12
InChIInChI=1S/C27H25F2N5O2S/c1-26(2)18-10-11-27(26,25-17(18)12-22(32-33-25)24-19(28)6-4-7-20(24)29)23-9-5-8-21(31-23)16-13-30-34(14-16)15-37(3,35)36/h4-9,12-14,18H,10-11,15H2,1-3H3/t18-,27-/m0/s1
InChIKeyXAUPBAVEVPAWND-MYUZEXMDSA-N
MW521.59 g/mol
LogP4.89
Rot. Bonds5

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

(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-[1-(methylsulfonylmethyl)pyrazol-4-yl]-2-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene (PubChem CID 139432066) has the molecular formula C27H25F2N5O2S and a molecular weight of 521.59 g/mol. Its IUPAC name is (1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-[1-(methylsulfonylmethyl)pyrazol-4-yl]-2-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene.

Molecular Properties

Compound Name(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-[1-(methylsulfonylmethyl)pyrazol-4-yl]-2-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
PubChem CID139432066
Molecular FormulaC27H25F2N5O2S
Molecular Weight521.59 g/mol
Exact Mass521.17
IUPAC Name(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-[1-(methylsulfonylmethyl)pyrazol-4-yl]-2-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESCC1(C)[C@H]2CC[C@]1(c1cccc(-c3cnn(CS(C)(=O)=O)c3)n1)c1nnc(-c3c(F)cccc3F)cc12
InChIInChI=1S/C27H25F2N5O2S/c1-26(2)18-10-11-27(26,25-17(18)12-22(32-33-25)24-19(28)6-4-7-20(24)29)23-9-5-8-21(31-23)16-13-30-34(14-16)15-37(3,35)36/h4-9,12-14,18H,10-11,15H2,1-3H3/t18-,27-/m0/s1
InChIKeyXAUPBAVEVPAWND-MYUZEXMDSA-N
XLogP4.89
TPSA90.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.59
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-[1-(methylsulfonylmethyl)pyrazol-4-yl]-2-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The IUPAC name of (1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-[1-(methylsulfonylmethyl)pyrazol-4-yl]-2-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene (CID 139432066) is (1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-[1-(methylsulfonylmethyl)pyrazol-4-yl]-2-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene.
What is the SMILES notation for (1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-[1-(methylsulfonylmethyl)pyrazol-4-yl]-2-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The canonical SMILES for (1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-[1-(methylsulfonylmethyl)pyrazol-4-yl]-2-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene is CC1(C)[C@H]2CC[C@]1(c1cccc(-c3cnn(CS(C)(=O)=O)c3)n1)c1nnc(-c3c(F)cccc3F)cc12.
What is the InChIKey of (1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-[1-(methylsulfonylmethyl)pyrazol-4-yl]-2-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The InChIKey is XAUPBAVEVPAWND-MYUZEXMDSA-N. The full InChI is InChI=1S/C27H25F2N5O2S/c1-26(2)18-10-11-27(26,25-17(18)12-22(32-33-25)24-19(28)6-4-7-20(24)29)23-9-5-8-21(31-23)16-13-30-34(14-16)15-37(3,35)36/h4-9,12-14,18H,10-11,15H2,1-3H3/t18-,27-/m0/s1.
What are the key properties of (1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-[1-(methylsulfonylmethyl)pyrazol-4-yl]-2-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-[1-(methylsulfonylmethyl)pyrazol-4-yl]-2-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene has a molecular weight of 521.59 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-[1-(methylsulfonylmethyl)pyrazol-4-yl]-2-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene is sourced from PubChem (CID 139432066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).