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

C24H20F2N6 — CID 135287737

IUPAC(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[4-(1H-pyrazol-5-yl)pyrimidin-2-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESCC1(C)[C@H]2CC[C@]1(c1nccc(-c3ccn[nH]3)n1)c1nnc(-c3c(F)cccc3F)cc12
InChIInChI=1S/C24H20F2N6/c1-23(2)14-6-9-24(23,22-27-10-7-17(29-22)18-8-11-28-30-18)21-13(14)12-19(31-32-21)20-15(25)4-3-5-16(20)26/h3-5,7-8,10-12,14H,6,9H2,1-2H3,(H,28,30)/t14-,24+/m0/s1
InChIKeyHNCMNVYSJXHCPD-LFPIHBKWSA-N
MW430.46 g/mol
LogP4.81
Rot. Bonds3

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

(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[4-(1H-pyrazol-5-yl)pyrimidin-2-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene (PubChem CID 135287737) has the molecular formula C24H20F2N6 and a molecular weight of 430.46 g/mol. Its IUPAC name is (1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[4-(1H-pyrazol-5-yl)pyrimidin-2-yl]-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-[4-(1H-pyrazol-5-yl)pyrimidin-2-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
PubChem CID135287737
Molecular FormulaC24H20F2N6
Molecular Weight430.46 g/mol
Exact Mass430.17
IUPAC Name(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[4-(1H-pyrazol-5-yl)pyrimidin-2-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESCC1(C)[C@H]2CC[C@]1(c1nccc(-c3ccn[nH]3)n1)c1nnc(-c3c(F)cccc3F)cc12
InChIInChI=1S/C24H20F2N6/c1-23(2)14-6-9-24(23,22-27-10-7-17(29-22)18-8-11-28-30-18)21-13(14)12-19(31-32-21)20-15(25)4-3-5-16(20)26/h3-5,7-8,10-12,14H,6,9H2,1-2H3,(H,28,30)/t14-,24+/m0/s1
InChIKeyHNCMNVYSJXHCPD-LFPIHBKWSA-N
XLogP4.81
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[4-(1H-pyrazol-5-yl)pyrimidin-2-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 (1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[4-(1H-pyrazol-5-yl)pyrimidin-2-yl]-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-[4-(1H-pyrazol-5-yl)pyrimidin-2-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene (CID 135287737) is (1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[4-(1H-pyrazol-5-yl)pyrimidin-2-yl]-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-[4-(1H-pyrazol-5-yl)pyrimidin-2-yl]-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-[4-(1H-pyrazol-5-yl)pyrimidin-2-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene is CC1(C)[C@H]2CC[C@]1(c1nccc(-c3ccn[nH]3)n1)c1nnc(-c3c(F)cccc3F)cc12.
What is the InChIKey of (1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[4-(1H-pyrazol-5-yl)pyrimidin-2-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The InChIKey is HNCMNVYSJXHCPD-LFPIHBKWSA-N. The full InChI is InChI=1S/C24H20F2N6/c1-23(2)14-6-9-24(23,22-27-10-7-17(29-22)18-8-11-28-30-18)21-13(14)12-19(31-32-21)20-15(25)4-3-5-16(20)26/h3-5,7-8,10-12,14H,6,9H2,1-2H3,(H,28,30)/t14-,24+/m0/s1.
What are the key properties of (1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[4-(1H-pyrazol-5-yl)pyrimidin-2-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[4-(1H-pyrazol-5-yl)pyrimidin-2-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene has a molecular weight of 430.46 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[4-(1H-pyrazol-5-yl)pyrimidin-2-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene is sourced from PubChem (CID 135287737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).