5-chloro-4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidine-2-carbonitrile

C22H16ClF2N5 — CID 135287396

IUPAC5-chloro-4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidine-2-carbonitrile
SMILESCC1(C)[C@H]2CC[C@@]1(c1nc(C#N)ncc1Cl)c1nnc(-c3c(F)cccc3F)cc12
InChIInChI=1S/C22H16ClF2N5/c1-21(2)12-6-7-22(21,20-13(23)10-27-17(9-26)28-20)19-11(12)8-16(29-30-19)18-14(24)4-3-5-15(18)25/h3-5,8,10,12H,6-7H2,1-2H3/t12-,22-/m0/s1
InChIKeyKGDUSSNAMSWNIJ-YTEVENLXSA-N
MW423.85 g/mol
LogP4.94
Rot. Bonds2

About 5-chloro-4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidine-2-carbonitrile

5-chloro-4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidine-2-carbonitrile (PubChem CID 135287396) has the molecular formula C22H16ClF2N5 and a molecular weight of 423.85 g/mol. Its IUPAC name is 5-chloro-4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name5-chloro-4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidine-2-carbonitrile
PubChem CID135287396
Molecular FormulaC22H16ClF2N5
Molecular Weight423.85 g/mol
Exact Mass423.11
IUPAC Name5-chloro-4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidine-2-carbonitrile
SMILESCC1(C)[C@H]2CC[C@@]1(c1nc(C#N)ncc1Cl)c1nnc(-c3c(F)cccc3F)cc12
InChIInChI=1S/C22H16ClF2N5/c1-21(2)12-6-7-22(21,20-13(23)10-27-17(9-26)28-20)19-11(12)8-16(29-30-19)18-14(24)4-3-5-15(18)25/h3-5,8,10,12H,6-7H2,1-2H3/t12-,22-/m0/s1
InChIKeyKGDUSSNAMSWNIJ-YTEVENLXSA-N
XLogP4.94
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.85
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-chloro-4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidine-2-carbonitrile with MolForge

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Related Compounds

4-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-5-methyl-1,3-oxazole
CID 118044533
5-[(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-3-isocyanopyrazine-2-carbonitrile
CID 153426761
5-[(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-methyl-1,3-oxazole
CID 118044833
(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
(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
(1R,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 135288053
(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
(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
4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-6-methylpyrimidin-2-amine
CID 135287405
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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidine-2-carbonitrile?
The IUPAC name of 5-chloro-4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidine-2-carbonitrile (CID 135287396) is 5-chloro-4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidine-2-carbonitrile.
What is the SMILES notation for 5-chloro-4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidine-2-carbonitrile?
The canonical SMILES for 5-chloro-4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidine-2-carbonitrile is CC1(C)[C@H]2CC[C@@]1(c1nc(C#N)ncc1Cl)c1nnc(-c3c(F)cccc3F)cc12.
What is the InChIKey of 5-chloro-4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidine-2-carbonitrile?
The InChIKey is KGDUSSNAMSWNIJ-YTEVENLXSA-N. The full InChI is InChI=1S/C22H16ClF2N5/c1-21(2)12-6-7-22(21,20-13(23)10-27-17(9-26)28-20)19-11(12)8-16(29-30-19)18-14(24)4-3-5-15(18)25/h3-5,8,10,12H,6-7H2,1-2H3/t12-,22-/m0/s1.
What are the key properties of 5-chloro-4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidine-2-carbonitrile?
5-chloro-4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidine-2-carbonitrile has a molecular weight of 423.85 g/mol, XLogP of 4.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 135287396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).