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

C26H25FN6 — CID 122677838

IUPAC(1S,8R)-5-(2-fluoro-6-methylphenyl)-11,11-dimethyl-1-[2-(5-methyl-1H-pyrazol-4-yl)pyrimidin-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESCc1cccc(F)c1-c1cc2c(nn1)[C@@]1(c3ccnc(-c4cn[nH]c4C)n3)CC[C@@H]2C1(C)C
InChIInChI=1S/C26H25FN6/c1-14-6-5-7-19(27)22(14)20-12-16-18-8-10-26(25(18,3)4,23(16)33-32-20)21-9-11-28-24(30-21)17-13-29-31-15(17)2/h5-7,9,11-13,18H,8,10H2,1-4H3,(H,29,31)/t18-,26-/m0/s1
InChIKeyPLPQHVIGNSQYSI-QYBDOPJKSA-N
MW440.53 g/mol
LogP5.28
Rot. Bonds3

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

(1S,8R)-5-(2-fluoro-6-methylphenyl)-11,11-dimethyl-1-[2-(5-methyl-1H-pyrazol-4-yl)pyrimidin-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene (PubChem CID 122677838) has the molecular formula C26H25FN6 and a molecular weight of 440.53 g/mol. Its IUPAC name is (1S,8R)-5-(2-fluoro-6-methylphenyl)-11,11-dimethyl-1-[2-(5-methyl-1H-pyrazol-4-yl)pyrimidin-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene.

Molecular Properties

Compound Name(1S,8R)-5-(2-fluoro-6-methylphenyl)-11,11-dimethyl-1-[2-(5-methyl-1H-pyrazol-4-yl)pyrimidin-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
PubChem CID122677838
Molecular FormulaC26H25FN6
Molecular Weight440.53 g/mol
Exact Mass440.21
IUPAC Name(1S,8R)-5-(2-fluoro-6-methylphenyl)-11,11-dimethyl-1-[2-(5-methyl-1H-pyrazol-4-yl)pyrimidin-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESCc1cccc(F)c1-c1cc2c(nn1)[C@@]1(c3ccnc(-c4cn[nH]c4C)n3)CC[C@@H]2C1(C)C
InChIInChI=1S/C26H25FN6/c1-14-6-5-7-19(27)22(14)20-12-16-18-8-10-26(25(18,3)4,23(16)33-32-20)21-9-11-28-24(30-21)17-13-29-31-15(17)2/h5-7,9,11-13,18H,8,10H2,1-4H3,(H,29,31)/t18-,26-/m0/s1
InChIKeyPLPQHVIGNSQYSI-QYBDOPJKSA-N
XLogP5.28
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.53
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,8R)-5-(2-fluoro-6-methylphenyl)-11,11-dimethyl-1-[2-(5-methyl-1H-pyrazol-4-yl)pyrimidin-4-yl]-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-fluoro-6-methylphenyl)-11,11-dimethyl-1-[2-(5-methyl-1H-pyrazol-4-yl)pyrimidin-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The IUPAC name of (1S,8R)-5-(2-fluoro-6-methylphenyl)-11,11-dimethyl-1-[2-(5-methyl-1H-pyrazol-4-yl)pyrimidin-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene (CID 122677838) is (1S,8R)-5-(2-fluoro-6-methylphenyl)-11,11-dimethyl-1-[2-(5-methyl-1H-pyrazol-4-yl)pyrimidin-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene.
What is the SMILES notation for (1S,8R)-5-(2-fluoro-6-methylphenyl)-11,11-dimethyl-1-[2-(5-methyl-1H-pyrazol-4-yl)pyrimidin-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The canonical SMILES for (1S,8R)-5-(2-fluoro-6-methylphenyl)-11,11-dimethyl-1-[2-(5-methyl-1H-pyrazol-4-yl)pyrimidin-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene is Cc1cccc(F)c1-c1cc2c(nn1)[C@@]1(c3ccnc(-c4cn[nH]c4C)n3)CC[C@@H]2C1(C)C.
What is the InChIKey of (1S,8R)-5-(2-fluoro-6-methylphenyl)-11,11-dimethyl-1-[2-(5-methyl-1H-pyrazol-4-yl)pyrimidin-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The InChIKey is PLPQHVIGNSQYSI-QYBDOPJKSA-N. The full InChI is InChI=1S/C26H25FN6/c1-14-6-5-7-19(27)22(14)20-12-16-18-8-10-26(25(18,3)4,23(16)33-32-20)21-9-11-28-24(30-21)17-13-29-31-15(17)2/h5-7,9,11-13,18H,8,10H2,1-4H3,(H,29,31)/t18-,26-/m0/s1.
What are the key properties of (1S,8R)-5-(2-fluoro-6-methylphenyl)-11,11-dimethyl-1-[2-(5-methyl-1H-pyrazol-4-yl)pyrimidin-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
(1S,8R)-5-(2-fluoro-6-methylphenyl)-11,11-dimethyl-1-[2-(5-methyl-1H-pyrazol-4-yl)pyrimidin-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene has a molecular weight of 440.53 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R)-5-(2-fluoro-6-methylphenyl)-11,11-dimethyl-1-[2-(5-methyl-1H-pyrazol-4-yl)pyrimidin-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene is sourced from PubChem (CID 122677838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).