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

C26H23F2N5 — CID 139432190

IUPAC(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-(5-methyl-1H-pyrazol-4-yl)-2-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESCc1[nH]ncc1-c1cccc([C@@]23CC[C@@H](c4cc(-c5c(F)cccc5F)nnc42)C3(C)C)n1
InChIInChI=1S/C26H23F2N5/c1-14-16(13-29-31-14)20-8-5-9-22(30-20)26-11-10-17(25(26,2)3)15-12-21(32-33-24(15)26)23-18(27)6-4-7-19(23)28/h4-9,12-13,17H,10-11H2,1-3H3,(H,29,31)/t17-,26-/m0/s1
InChIKeyFYRLBXNJZTVZFC-QLXKLKPCSA-N
MW443.50 g/mol
LogP5.72
Rot. Bonds3

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

(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-(5-methyl-1H-pyrazol-4-yl)-2-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene (PubChem CID 139432190) has the molecular formula C26H23F2N5 and a molecular weight of 443.50 g/mol. Its IUPAC name is (1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-(5-methyl-1H-pyrazol-4-yl)-2-pyridinyl]-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-(5-methyl-1H-pyrazol-4-yl)-2-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
PubChem CID139432190
Molecular FormulaC26H23F2N5
Molecular Weight443.50 g/mol
Exact Mass443.19
IUPAC Name(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-(5-methyl-1H-pyrazol-4-yl)-2-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESCc1[nH]ncc1-c1cccc([C@@]23CC[C@@H](c4cc(-c5c(F)cccc5F)nnc42)C3(C)C)n1
InChIInChI=1S/C26H23F2N5/c1-14-16(13-29-31-14)20-8-5-9-22(30-20)26-11-10-17(25(26,2)3)15-12-21(32-33-24(15)26)23-18(27)6-4-7-19(23)28/h4-9,12-13,17H,10-11H2,1-3H3,(H,29,31)/t17-,26-/m0/s1
InChIKeyFYRLBXNJZTVZFC-QLXKLKPCSA-N
XLogP5.72
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.50
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-(5-methyl-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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Frequently Asked Questions

What is the IUPAC name of (1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-(5-methyl-1H-pyrazol-4-yl)-2-pyridinyl]-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-(5-methyl-1H-pyrazol-4-yl)-2-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene (CID 139432190) is (1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-(5-methyl-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 (1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-(5-methyl-1H-pyrazol-4-yl)-2-pyridinyl]-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-(5-methyl-1H-pyrazol-4-yl)-2-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene is Cc1[nH]ncc1-c1cccc([C@@]23CC[C@@H](c4cc(-c5c(F)cccc5F)nnc42)C3(C)C)n1.
What is the InChIKey of (1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-(5-methyl-1H-pyrazol-4-yl)-2-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The InChIKey is FYRLBXNJZTVZFC-QLXKLKPCSA-N. The full InChI is InChI=1S/C26H23F2N5/c1-14-16(13-29-31-14)20-8-5-9-22(30-20)26-11-10-17(25(26,2)3)15-12-21(32-33-24(15)26)23-18(27)6-4-7-19(23)28/h4-9,12-13,17H,10-11H2,1-3H3,(H,29,31)/t17-,26-/m0/s1.
What are the key properties of (1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-(5-methyl-1H-pyrazol-4-yl)-2-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-(5-methyl-1H-pyrazol-4-yl)-2-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene has a molecular weight of 443.50 g/mol, XLogP of 5.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-(5-methyl-1H-pyrazol-4-yl)-2-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene is sourced from PubChem (CID 139432190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).