(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[(3R)-1-pyrazin-2-ylpiperidin-3-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene

C26H27F2N5 — CID 155049264

IUPAC(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[(3R)-1-pyrazin-2-ylpiperidin-3-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESCC1(C)[C@H]2CCC1([C@H]1CCCN(c3cnccn3)C1)c1nnc(-c3c(F)cccc3F)cc12
InChIInChI=1S/C26H27F2N5/c1-25(2)18-8-9-26(25,16-5-4-12-33(15-16)22-14-29-10-11-30-22)24-17(18)13-21(31-32-24)23-19(27)6-3-7-20(23)28/h3,6-7,10-11,13-14,16,18H,4-5,8-9,12,15H2,1-2H3/t16-,18-,26?/m0/s1
InChIKeyWYCFZSNFPSFNBN-WMSNQLKKSA-N
MW447.53 g/mol
LogP5.28
Rot. Bonds3

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

(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[(3R)-1-pyrazin-2-ylpiperidin-3-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene (PubChem CID 155049264) has the molecular formula C26H27F2N5 and a molecular weight of 447.53 g/mol. Its IUPAC name is (8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[(3R)-1-pyrazin-2-ylpiperidin-3-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene.

Molecular Properties

Compound Name(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[(3R)-1-pyrazin-2-ylpiperidin-3-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
PubChem CID155049264
Molecular FormulaC26H27F2N5
Molecular Weight447.53 g/mol
Exact Mass447.22
IUPAC Name(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[(3R)-1-pyrazin-2-ylpiperidin-3-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESCC1(C)[C@H]2CCC1([C@H]1CCCN(c3cnccn3)C1)c1nnc(-c3c(F)cccc3F)cc12
InChIInChI=1S/C26H27F2N5/c1-25(2)18-8-9-26(25,16-5-4-12-33(15-16)22-14-29-10-11-30-22)24-17(18)13-21(31-32-24)23-19(27)6-3-7-20(23)28/h3,6-7,10-11,13-14,16,18H,4-5,8-9,12,15H2,1-2H3/t16-,18-,26?/m0/s1
InChIKeyWYCFZSNFPSFNBN-WMSNQLKKSA-N
XLogP5.28
TPSA54.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.53
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[(3R)-1-pyrazin-2-ylpiperidin-3-yl]-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-[(3R)-1-pyrazin-2-ylpiperidin-3-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 134273979
(3R)-3-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-methylpiperidine-1-carboxamide
CID 134262412
(3R)-3-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-(2-hydroxyethyl)piperidine-1-carboxamide
CID 122683778
[(3R)-3-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]piperidin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 134273977
5-[(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]piperidin-2-one
CID 155049290
(2R)-2-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-(1H-1,2,4-triazol-5-yl)morpholine
CID 122683814
2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]piperazine-1-carboxylic acid
CID 134262423
(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
(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-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
(1S,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-amine
CID 122683453

Frequently Asked Questions

What is the IUPAC name of (8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[(3R)-1-pyrazin-2-ylpiperidin-3-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The IUPAC name of (8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[(3R)-1-pyrazin-2-ylpiperidin-3-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene (CID 155049264) is (8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[(3R)-1-pyrazin-2-ylpiperidin-3-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene.
What is the SMILES notation for (8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[(3R)-1-pyrazin-2-ylpiperidin-3-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The canonical SMILES for (8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[(3R)-1-pyrazin-2-ylpiperidin-3-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene is CC1(C)[C@H]2CCC1([C@H]1CCCN(c3cnccn3)C1)c1nnc(-c3c(F)cccc3F)cc12.
What is the InChIKey of (8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[(3R)-1-pyrazin-2-ylpiperidin-3-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The InChIKey is WYCFZSNFPSFNBN-WMSNQLKKSA-N. The full InChI is InChI=1S/C26H27F2N5/c1-25(2)18-8-9-26(25,16-5-4-12-33(15-16)22-14-29-10-11-30-22)24-17(18)13-21(31-32-24)23-19(27)6-3-7-20(23)28/h3,6-7,10-11,13-14,16,18H,4-5,8-9,12,15H2,1-2H3/t16-,18-,26?/m0/s1.
What are the key properties of (8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[(3R)-1-pyrazin-2-ylpiperidin-3-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[(3R)-1-pyrazin-2-ylpiperidin-3-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene has a molecular weight of 447.53 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[(3R)-1-pyrazin-2-ylpiperidin-3-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene is sourced from PubChem (CID 155049264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).