2-[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]ethanol

C27H25F2N5O — CID 139432068

IUPAC2-[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]ethanol
SMILESCC1(C)[C@H]2CC[C@]1(c1cccc(-c3cnn(CCO)c3)n1)c1nnc(-c3c(F)cccc3F)cc12
InChIInChI=1S/C27H25F2N5O/c1-26(2)18-9-10-27(26,23-8-4-7-21(31-23)16-14-30-34(15-16)11-12-35)25-17(18)13-22(32-33-25)24-19(28)5-3-6-20(24)29/h3-8,13-15,18,35H,9-12H2,1-2H3/t18-,27-/m0/s1
InChIKeyVFJRVCMCTJDUCA-MYUZEXMDSA-N
MW473.53 g/mol
LogP4.88
Rot. Bonds5

About 2-[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]ethanol

2-[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]ethanol (PubChem CID 139432068) has the molecular formula C27H25F2N5O and a molecular weight of 473.53 g/mol. Its IUPAC name is 2-[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]ethanol.

Molecular Properties

Compound Name2-[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]ethanol
PubChem CID139432068
Molecular FormulaC27H25F2N5O
Molecular Weight473.53 g/mol
Exact Mass473.20
IUPAC Name2-[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]ethanol
SMILESCC1(C)[C@H]2CC[C@]1(c1cccc(-c3cnn(CCO)c3)n1)c1nnc(-c3c(F)cccc3F)cc12
InChIInChI=1S/C27H25F2N5O/c1-26(2)18-9-10-27(26,23-8-4-7-21(31-23)16-14-30-34(15-16)11-12-35)25-17(18)13-22(32-33-25)24-19(28)5-3-6-20(24)29/h3-8,13-15,18,35H,9-12H2,1-2H3/t18-,27-/m0/s1
InChIKeyVFJRVCMCTJDUCA-MYUZEXMDSA-N
XLogP4.88
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[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]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[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]ethanol?
The IUPAC name of 2-[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]ethanol (CID 139432068) is 2-[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]ethanol.
What is the SMILES notation for 2-[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]ethanol?
The canonical SMILES for 2-[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]ethanol is CC1(C)[C@H]2CC[C@]1(c1cccc(-c3cnn(CCO)c3)n1)c1nnc(-c3c(F)cccc3F)cc12.
What is the InChIKey of 2-[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]ethanol?
The InChIKey is VFJRVCMCTJDUCA-MYUZEXMDSA-N. The full InChI is InChI=1S/C27H25F2N5O/c1-26(2)18-9-10-27(26,23-8-4-7-21(31-23)16-14-30-34(15-16)11-12-35)25-17(18)13-22(32-33-25)24-19(28)5-3-6-20(24)29/h3-8,13-15,18,35H,9-12H2,1-2H3/t18-,27-/m0/s1.
What are the key properties of 2-[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]ethanol?
2-[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]ethanol has a molecular weight of 473.53 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[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]ethanol is sourced from PubChem (CID 139432068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).