(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

C25H21F2N5 — CID 160835431

IUPAC(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
SMILESCC1(C)[C@H]2CC[C@]1(c1cncc(C3=CC=NC3)n1)c1nnc(-c3c(F)cccc3F)cc12
InChIInChI=1S/C25H21F2N5/c1-24(2)16-6-8-25(24,21-13-29-12-20(30-21)14-7-9-28-11-14)23-15(16)10-19(31-32-23)22-17(26)4-3-5-18(22)27/h3-5,7,9-10,12-13,16H,6,8,11H2,1-2H3/t16-,25-/m0/s1
InChIKeyUNNSZGSEOSGEHW-LMKMVOKYSA-N
MW429.47 g/mol
LogP4.88
Rot. Bonds3

About (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

(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 (PubChem CID 160835431) has the molecular formula C25H21F2N5 and a molecular weight of 429.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID160835431
Molecular FormulaC25H21F2N5
Molecular Weight429.47 g/mol
Exact Mass429.18
IUPAC Name(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
SMILESCC1(C)[C@H]2CC[C@]1(c1cncc(C3=CC=NC3)n1)c1nnc(-c3c(F)cccc3F)cc12
InChIInChI=1S/C25H21F2N5/c1-24(2)16-6-8-25(24,21-13-29-12-20(30-21)14-7-9-28-11-14)23-15(16)10-19(31-32-23)22-17(26)4-3-5-18(22)27/h3-5,7,9-10,12-13,16H,6,8,11H2,1-2H3/t16-,25-/m0/s1
InChIKeyUNNSZGSEOSGEHW-LMKMVOKYSA-N
XLogP4.88
TPSA63.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

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]pyrazin-2-yl]-1,3-dihydropyrrol-2-one
CID 158097126
(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
5-tert-butyl-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]-1,2-oxazole
CID 158017226
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
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]-1H-1,2,4-triazol-5-yl]-2-methylpropan-2-ol
CID 135287408
(8R)-5-(2,6-difluorophenyl)-1-(5-fluoro-3-pyridinyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 135297867
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
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
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
6-[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]-N-(methyl-methylidene-oxo-λ6-sulfanyl)pyridazin-3-amine
CID 162236379
N-[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]pyrazin-2-yl]pyrimidin-2-yl]methanesulfonamide
CID 139432081
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)[C@H]2CC[C@]1(c1cncc(C3=CC=NC3)n1)c1nnc(-c3c(F)cccc3F)cc12.
What is the InChIKey of (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?
The InChIKey is UNNSZGSEOSGEHW-LMKMVOKYSA-N. The full InChI is InChI=1S/C25H21F2N5/c1-24(2)16-6-8-25(24,21-13-29-12-20(30-21)14-7-9-28-11-14)23-15(16)10-19(31-32-23)22-17(26)4-3-5-18(22)27/h3-5,7,9-10,12-13,16H,6,8,11H2,1-2H3/t16-,25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 429.47 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 160835431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).