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

C25H22F2N6O — CID 135287320

IUPAC[1-[6-[(1R,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]pyrazol-3-yl]methanol
SMILESCC1(C)[C@@H]2CC[C@@]1(c1cncc(-n3ccc(CO)n3)n1)c1nnc(-c3c(F)cccc3F)cc12
InChIInChI=1S/C25H22F2N6O/c1-24(2)16-6-8-25(24,20-11-28-12-21(29-20)33-9-7-14(13-34)32-33)23-15(16)10-19(30-31-23)22-17(26)4-3-5-18(22)27/h3-5,7,9-12,16,34H,6,8,13H2,1-2H3/t16-,25-/m1/s1
InChIKeyOCLUAHXQULIWMM-PUAOIOHZSA-N
MW460.49 g/mol
LogP4.09
Rot. Bonds4

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

[1-[6-[(1R,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]pyrazol-3-yl]methanol (PubChem CID 135287320) has the molecular formula C25H22F2N6O and a molecular weight of 460.49 g/mol. Its IUPAC name is [1-[6-[(1R,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]pyrazol-3-yl]methanol.

Molecular Properties

Compound Name[1-[6-[(1R,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]pyrazol-3-yl]methanol
PubChem CID135287320
Molecular FormulaC25H22F2N6O
Molecular Weight460.49 g/mol
Exact Mass460.18
IUPAC Name[1-[6-[(1R,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]pyrazol-3-yl]methanol
SMILESCC1(C)[C@@H]2CC[C@@]1(c1cncc(-n3ccc(CO)n3)n1)c1nnc(-c3c(F)cccc3F)cc12
InChIInChI=1S/C25H22F2N6O/c1-24(2)16-6-8-25(24,20-11-28-12-21(29-20)33-9-7-14(13-34)32-33)23-15(16)10-19(30-31-23)22-17(26)4-3-5-18(22)27/h3-5,7,9-12,16,34H,6,8,13H2,1-2H3/t16-,25-/m1/s1
InChIKeyOCLUAHXQULIWMM-PUAOIOHZSA-N
XLogP4.09
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

(1S,8R)-1-(6-bromopyrazin-2-yl)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 135295986
1-[3-[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]pyrazin-2-yl]pyrazol-1-yl]propan-2-ol
CID 135287888
3-[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]pyrazin-2-yl]oxetan-3-ol
CID 135287236
(1S,8R)-5-(2,6-difluorophenyl)-1-[2-(3-ethylpyrazol-1-yl)-5-fluoropyrimidin-4-yl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 162015781
2-[5-[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]pyrazin-2-yl]-1,2,4-triazol-1-yl]ethanol
CID 135287697
(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
N-(cyanomethyl)-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]pyrazine-2-carboxamide
CID 135287683
(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-[1-[(2S)-3,3,3-trifluoro-2-methylpropyl]pyrazol-3-yl]pyrazin-2-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 161273749
(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-(2H-pyrrol-3-yl)pyrazin-2-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 160835431
2-[[5-[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]pyrazin-2-yl]-2-pyridinyl]amino]ethanol
CID 139432680
[5-[4-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]-2-pyridinyl]methanol
CID 135296101
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]-N-(2-methoxyethyl)pyrazine-2-carboxamide
CID 135287905

Frequently Asked Questions

What is the IUPAC name of [1-[6-[(1R,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]pyrazol-3-yl]methanol?
The IUPAC name of [1-[6-[(1R,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]pyrazol-3-yl]methanol (CID 135287320) is [1-[6-[(1R,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]pyrazol-3-yl]methanol.
What is the SMILES notation for [1-[6-[(1R,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]pyrazol-3-yl]methanol?
The canonical SMILES for [1-[6-[(1R,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]pyrazol-3-yl]methanol is CC1(C)[C@@H]2CC[C@@]1(c1cncc(-n3ccc(CO)n3)n1)c1nnc(-c3c(F)cccc3F)cc12.
What is the InChIKey of [1-[6-[(1R,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]pyrazol-3-yl]methanol?
The InChIKey is OCLUAHXQULIWMM-PUAOIOHZSA-N. The full InChI is InChI=1S/C25H22F2N6O/c1-24(2)16-6-8-25(24,20-11-28-12-21(29-20)33-9-7-14(13-34)32-33)23-15(16)10-19(30-31-23)22-17(26)4-3-5-18(22)27/h3-5,7,9-12,16,34H,6,8,13H2,1-2H3/t16-,25-/m1/s1.
What are the key properties of [1-[6-[(1R,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]pyrazol-3-yl]methanol?
[1-[6-[(1R,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]pyrazol-3-yl]methanol has a molecular weight of 460.49 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-[(1R,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]pyrazol-3-yl]methanol is sourced from PubChem (CID 135287320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).