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

C25H21F2N5 — CID 135288113

IUPAC(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-(1H-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(-c3cn[nH]c3)n1)c1nnc(-c3c(F)cccc3F)cc12
InChIInChI=1S/C25H21F2N5/c1-24(2)16-9-10-25(24,21-8-4-7-19(30-21)14-12-28-29-13-14)23-15(16)11-20(31-32-23)22-17(26)5-3-6-18(22)27/h3-8,11-13,16H,9-10H2,1-2H3,(H,28,29)/t16-,25+/m0/s1
InChIKeyVXKXPINPLBFSSS-IVCQMTBJSA-N
MW429.47 g/mol
LogP5.41
Rot. Bonds3

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

(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-(1H-pyrazol-4-yl)-2-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene (PubChem CID 135288113) has the molecular formula C25H21F2N5 and a molecular weight of 429.47 g/mol. Its IUPAC name is (1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-(1H-pyrazol-4-yl)-2-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene.

Molecular Properties

Compound Name(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-(1H-pyrazol-4-yl)-2-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
PubChem CID135288113
Molecular FormulaC25H21F2N5
Molecular Weight429.47 g/mol
Exact Mass429.18
IUPAC Name(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-(1H-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(-c3cn[nH]c3)n1)c1nnc(-c3c(F)cccc3F)cc12
InChIInChI=1S/C25H21F2N5/c1-24(2)16-9-10-25(24,21-8-4-7-19(30-21)14-12-28-29-13-14)23-15(16)11-20(31-32-23)22-17(26)5-3-6-18(22)27/h3-8,11-13,16H,9-10H2,1-2H3,(H,28,29)/t16-,25+/m0/s1
InChIKeyVXKXPINPLBFSSS-IVCQMTBJSA-N
XLogP5.41
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.47
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[2-(1H-pyrazol-4-yl)pyrimidin-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 135297422
5-[6-[(1R,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]pyrimidine-2-carboxylic acid
CID 139432571
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]-2-pyridinyl]pyrimidine-2-carboxylic acid
CID 139432573
N-[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]-2-pyridinyl]pyrimidin-2-yl]acetamide
CID 139432514
(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
(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)-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
(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-[2-(2-methylsulfonylethyl)pyrimidin-5-yl]-2-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 139432512
N-[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]-2-pyridinyl]pyrimidin-2-yl]propane-2-sulfonamide
CID 139432153
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]-2-pyridinyl]-1H-1,2,4-triazol-5-yl]ethanol
CID 135287625
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]-2-pyridinyl]-1H-1,2,4-triazol-5-yl]-2,2,2-trifluoroethanol
CID 135288005
(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-2-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 139432141

Frequently Asked Questions

What is the IUPAC name of (1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-(1H-pyrazol-4-yl)-2-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The IUPAC name of (1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-(1H-pyrazol-4-yl)-2-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene (CID 135288113) is (1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-(1H-pyrazol-4-yl)-2-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene.
What is the SMILES notation for (1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-(1H-pyrazol-4-yl)-2-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The canonical SMILES for (1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-(1H-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(-c3cn[nH]c3)n1)c1nnc(-c3c(F)cccc3F)cc12.
What is the InChIKey of (1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-(1H-pyrazol-4-yl)-2-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The InChIKey is VXKXPINPLBFSSS-IVCQMTBJSA-N. The full InChI is InChI=1S/C25H21F2N5/c1-24(2)16-9-10-25(24,21-8-4-7-19(30-21)14-12-28-29-13-14)23-15(16)11-20(31-32-23)22-17(26)5-3-6-18(22)27/h3-8,11-13,16H,9-10H2,1-2H3,(H,28,29)/t16-,25+/m0/s1.
What are the key properties of (1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-(1H-pyrazol-4-yl)-2-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-(1H-pyrazol-4-yl)-2-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene has a molecular weight of 429.47 g/mol, XLogP of 5.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-(1H-pyrazol-4-yl)-2-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene is sourced from PubChem (CID 135288113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).