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]pyrazol-1-yl]-2-methylpropan-2-ol

C29H29F2N5O — CID 139432215

IUPAC1-[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]pyrazol-1-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)Cn1ccc(-c2cccc([C@@]34CC[C@@H](c5cc(-c6c(F)cccc6F)nnc53)C4(C)C)n2)n1
InChIInChI=1S/C29H29F2N5O/c1-27(2,37)16-36-14-12-22(35-36)21-9-6-10-24(32-21)29-13-11-18(28(29,3)4)17-15-23(33-34-26(17)29)25-19(30)7-5-8-20(25)31/h5-10,12,14-15,18,37H,11,13,16H2,1-4H3/t18-,29-/m0/s1
InChIKeyUGVVRFFSJFLIQF-YRVHBCJASA-N
MW501.58 g/mol
LogP5.65
Rot. Bonds5

About 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]pyrazol-1-yl]-2-methylpropan-2-ol

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]pyrazol-1-yl]-2-methylpropan-2-ol (PubChem CID 139432215) has the molecular formula C29H29F2N5O and a molecular weight of 501.58 g/mol. Its IUPAC name is 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]pyrazol-1-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[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]pyrazol-1-yl]-2-methylpropan-2-ol
PubChem CID139432215
Molecular FormulaC29H29F2N5O
Molecular Weight501.58 g/mol
Exact Mass501.23
IUPAC Name1-[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]pyrazol-1-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)Cn1ccc(-c2cccc([C@@]34CC[C@@H](c5cc(-c6c(F)cccc6F)nnc53)C4(C)C)n2)n1
InChIInChI=1S/C29H29F2N5O/c1-27(2,37)16-36-14-12-22(35-36)21-9-6-10-24(32-21)29-13-11-18(28(29,3)4)17-15-23(33-34-26(17)29)25-19(30)7-5-8-20(25)31/h5-10,12,14-15,18,37H,11,13,16H2,1-4H3/t18-,29-/m0/s1
InChIKeyUGVVRFFSJFLIQF-YRVHBCJASA-N
XLogP5.65
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.58
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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]pyrazol-1-yl]-2-methylpropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]pyrazol-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 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]pyrazol-1-yl]-2-methylpropan-2-ol (CID 139432215) is 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]pyrazol-1-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 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]pyrazol-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 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]pyrazol-1-yl]-2-methylpropan-2-ol is CC(C)(O)Cn1ccc(-c2cccc([C@@]34CC[C@@H](c5cc(-c6c(F)cccc6F)nnc53)C4(C)C)n2)n1.
What is the InChIKey of 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]pyrazol-1-yl]-2-methylpropan-2-ol?
The InChIKey is UGVVRFFSJFLIQF-YRVHBCJASA-N. The full InChI is InChI=1S/C29H29F2N5O/c1-27(2,37)16-36-14-12-22(35-36)21-9-6-10-24(32-21)29-13-11-18(28(29,3)4)17-15-23(33-34-26(17)29)25-19(30)7-5-8-20(25)31/h5-10,12,14-15,18,37H,11,13,16H2,1-4H3/t18-,29-/m0/s1.
What are the key properties of 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]pyrazol-1-yl]-2-methylpropan-2-ol?
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]pyrazol-1-yl]-2-methylpropan-2-ol has a molecular weight of 501.58 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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]pyrazol-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 139432215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).