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

C31H34F2N6 — CID 142341466

IUPAC(1S,8R)-5-(2,6-difluorophenyl)-1-[6-[3-(2-ethylbutyl)-1,2,4-triazol-1-yl]-4-methyl-2-pyridinyl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESCCC(CC)Cc1ncn(-c2cc(C)cc([C@@]34CC[C@@H](c5cc(-c6c(F)cccc6F)nnc53)C4(C)C)n2)n1
InChIInChI=1S/C31H34F2N6/c1-6-19(7-2)15-26-34-17-39(38-26)27-14-18(3)13-25(35-27)31-12-11-21(30(31,4)5)20-16-24(36-37-29(20)31)28-22(32)9-8-10-23(28)33/h8-10,13-14,16-17,19,21H,6-7,11-12,15H2,1-5H3/t21-,31-/m0/s1
InChIKeySGXKLMAKZDMXSM-BGOLNKOXSA-N
MW528.65 g/mol
LogP6.89
Rot. Bonds7

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

(1S,8R)-5-(2,6-difluorophenyl)-1-[6-[3-(2-ethylbutyl)-1,2,4-triazol-1-yl]-4-methyl-2-pyridinyl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene (PubChem CID 142341466) has the molecular formula C31H34F2N6 and a molecular weight of 528.65 g/mol. Its IUPAC name is (1S,8R)-5-(2,6-difluorophenyl)-1-[6-[3-(2-ethylbutyl)-1,2,4-triazol-1-yl]-4-methyl-2-pyridinyl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene.

Molecular Properties

Compound Name(1S,8R)-5-(2,6-difluorophenyl)-1-[6-[3-(2-ethylbutyl)-1,2,4-triazol-1-yl]-4-methyl-2-pyridinyl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
PubChem CID142341466
Molecular FormulaC31H34F2N6
Molecular Weight528.65 g/mol
Exact Mass528.28
IUPAC Name(1S,8R)-5-(2,6-difluorophenyl)-1-[6-[3-(2-ethylbutyl)-1,2,4-triazol-1-yl]-4-methyl-2-pyridinyl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESCCC(CC)Cc1ncn(-c2cc(C)cc([C@@]34CC[C@@H](c5cc(-c6c(F)cccc6F)nnc53)C4(C)C)n2)n1
InChIInChI=1S/C31H34F2N6/c1-6-19(7-2)15-26-34-17-39(38-26)27-14-18(3)13-25(35-27)31-12-11-21(30(31,4)5)20-16-24(36-37-29(20)31)28-22(32)9-8-10-23(28)33/h8-10,13-14,16-17,19,21H,6-7,11-12,15H2,1-5H3/t21-,31-/m0/s1
InChIKeySGXKLMAKZDMXSM-BGOLNKOXSA-N
XLogP6.89
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.65
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-(3-methyl-1,2,4-triazol-1-yl)-2-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 135287928
(1R,8R)-5-(2,6-difluorophenyl)-1-[2-(3-ethyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 135287606
3-[[1-[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]-1,2,4-triazol-3-yl]methyl]-1-methylidenethietane 1-oxide
CID 159091527
(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-[3-[[(2S)-5-methylidenepyrrolidin-2-yl]methylsulfonylmethyl]-1,2,4-triazol-1-yl]-2-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 158157547
(5R)-5-[[1-[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]-1,2,4-triazol-3-yl]methylsulfonylmethyl]pyrrolidin-2-one
CID 139432119
(1R,8R)-5-(2,6-difluorophenyl)-1-[6-methoxy-2-[3-(2-methylsulfonylethyl)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 139432477
4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-6-methylpyrimidin-2-amine
CID 135287405
5-[[1-[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]-1,2,4-triazol-3-yl]methylsulfonylmethyl]-1-methylpyrrolidin-2-one
CID 139432553
(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-pyrimidin-4-yl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 135295987
(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-pyrimidin-4-yl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 135288053
(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-pyridin-2-yl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 140673440
(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-pyridin-2-yl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 118044996

Frequently Asked Questions

What is the IUPAC name of (1S,8R)-5-(2,6-difluorophenyl)-1-[6-[3-(2-ethylbutyl)-1,2,4-triazol-1-yl]-4-methyl-2-pyridinyl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The IUPAC name of (1S,8R)-5-(2,6-difluorophenyl)-1-[6-[3-(2-ethylbutyl)-1,2,4-triazol-1-yl]-4-methyl-2-pyridinyl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene (CID 142341466) is (1S,8R)-5-(2,6-difluorophenyl)-1-[6-[3-(2-ethylbutyl)-1,2,4-triazol-1-yl]-4-methyl-2-pyridinyl]-11,11-dimethyl-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)-1-[6-[3-(2-ethylbutyl)-1,2,4-triazol-1-yl]-4-methyl-2-pyridinyl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The canonical SMILES for (1S,8R)-5-(2,6-difluorophenyl)-1-[6-[3-(2-ethylbutyl)-1,2,4-triazol-1-yl]-4-methyl-2-pyridinyl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene is CCC(CC)Cc1ncn(-c2cc(C)cc([C@@]34CC[C@@H](c5cc(-c6c(F)cccc6F)nnc53)C4(C)C)n2)n1.
What is the InChIKey of (1S,8R)-5-(2,6-difluorophenyl)-1-[6-[3-(2-ethylbutyl)-1,2,4-triazol-1-yl]-4-methyl-2-pyridinyl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The InChIKey is SGXKLMAKZDMXSM-BGOLNKOXSA-N. The full InChI is InChI=1S/C31H34F2N6/c1-6-19(7-2)15-26-34-17-39(38-26)27-14-18(3)13-25(35-27)31-12-11-21(30(31,4)5)20-16-24(36-37-29(20)31)28-22(32)9-8-10-23(28)33/h8-10,13-14,16-17,19,21H,6-7,11-12,15H2,1-5H3/t21-,31-/m0/s1.
What are the key properties of (1S,8R)-5-(2,6-difluorophenyl)-1-[6-[3-(2-ethylbutyl)-1,2,4-triazol-1-yl]-4-methyl-2-pyridinyl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
(1S,8R)-5-(2,6-difluorophenyl)-1-[6-[3-(2-ethylbutyl)-1,2,4-triazol-1-yl]-4-methyl-2-pyridinyl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene has a molecular weight of 528.65 g/mol, XLogP of 6.89, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R)-5-(2,6-difluorophenyl)-1-[6-[3-(2-ethylbutyl)-1,2,4-triazol-1-yl]-4-methyl-2-pyridinyl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene is sourced from PubChem (CID 142341466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).