(2S)-1-[4-[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]propan-2-ol

C28H27F2N5O — CID 139432137

IUPAC(2S)-1-[4-[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]propan-2-ol
SMILESC[C@H](O)Cn1cc(-c2cccc([C@@]34CC[C@@H](c5cc(-c6c(F)cccc6F)nnc53)C4(C)C)n2)cn1
InChIInChI=1S/C28H27F2N5O/c1-16(36)14-35-15-17(13-31-35)22-8-5-9-24(32-22)28-11-10-19(27(28,2)3)18-12-23(33-34-26(18)28)25-20(29)6-4-7-21(25)30/h4-9,12-13,15-16,19,36H,10-11,14H2,1-3H3/t16-,19-,28-/m0/s1
InChIKeyYEZOZVHKTOZSCR-FEPJPAMPSA-N
MW487.55 g/mol
LogP5.26
Rot. Bonds5

About (2S)-1-[4-[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]propan-2-ol

(2S)-1-[4-[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]propan-2-ol (PubChem CID 139432137) has the molecular formula C28H27F2N5O and a molecular weight of 487.55 g/mol. Its IUPAC name is (2S)-1-[4-[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]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-[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]propan-2-ol
PubChem CID139432137
Molecular FormulaC28H27F2N5O
Molecular Weight487.55 g/mol
Exact Mass487.22
IUPAC Name(2S)-1-[4-[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]propan-2-ol
SMILESC[C@H](O)Cn1cc(-c2cccc([C@@]34CC[C@@H](c5cc(-c6c(F)cccc6F)nnc53)C4(C)C)n2)cn1
InChIInChI=1S/C28H27F2N5O/c1-16(36)14-35-15-17(13-31-35)22-8-5-9-24(32-22)28-11-10-19(27(28,2)3)18-12-23(33-34-26(18)28)25-20(29)6-4-7-21(25)30/h4-9,12-13,15-16,19,36H,10-11,14H2,1-3H3/t16-,19-,28-/m0/s1
InChIKeyYEZOZVHKTOZSCR-FEPJPAMPSA-N
XLogP5.26
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.55
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[4-[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]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[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]propan-2-ol?
The IUPAC name of (2S)-1-[4-[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]propan-2-ol (CID 139432137) is (2S)-1-[4-[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]propan-2-ol.
What is the SMILES notation for (2S)-1-[4-[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]propan-2-ol?
The canonical SMILES for (2S)-1-[4-[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]propan-2-ol is C[C@H](O)Cn1cc(-c2cccc([C@@]34CC[C@@H](c5cc(-c6c(F)cccc6F)nnc53)C4(C)C)n2)cn1.
What is the InChIKey of (2S)-1-[4-[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]propan-2-ol?
The InChIKey is YEZOZVHKTOZSCR-FEPJPAMPSA-N. The full InChI is InChI=1S/C28H27F2N5O/c1-16(36)14-35-15-17(13-31-35)22-8-5-9-24(32-22)28-11-10-19(27(28,2)3)18-12-23(33-34-26(18)28)25-20(29)6-4-7-21(25)30/h4-9,12-13,15-16,19,36H,10-11,14H2,1-3H3/t16-,19-,28-/m0/s1.
What are the key properties of (2S)-1-[4-[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]propan-2-ol?
(2S)-1-[4-[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]propan-2-ol has a molecular weight of 487.55 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[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]propan-2-ol is sourced from PubChem (CID 139432137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).