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]acetamide

C27H24F2N6O — CID 139432272

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]acetamide
SMILESCC1(C)[C@H]2CC[C@]1(c1cccc(-c3cnn(CC(N)=O)c3)n1)c1nnc(-c3c(F)cccc3F)cc12
InChIInChI=1S/C27H24F2N6O/c1-26(2)17-9-10-27(26,22-8-4-7-20(32-22)15-12-31-35(13-15)14-23(30)36)25-16(17)11-21(33-34-25)24-18(28)5-3-6-19(24)29/h3-8,11-13,17H,9-10,14H2,1-2H3,(H2,30,36)/t17-,27-/m0/s1
InChIKeyMYBQILSMBXSOEL-SOKVYYICSA-N
MW486.53 g/mol
LogP4.37
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]acetamide

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]acetamide (PubChem CID 139432272) has the molecular formula C27H24F2N6O and a molecular weight of 486.53 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]acetamide.

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]acetamide
PubChem CID139432272
Molecular FormulaC27H24F2N6O
Molecular Weight486.53 g/mol
Exact Mass486.20
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]acetamide
SMILESCC1(C)[C@H]2CC[C@]1(c1cccc(-c3cnn(CC(N)=O)c3)n1)c1nnc(-c3c(F)cccc3F)cc12
InChIInChI=1S/C27H24F2N6O/c1-26(2)17-9-10-27(26,22-8-4-7-20(32-22)15-12-31-35(13-15)14-23(30)36)25-16(17)11-21(33-34-25)24-18(28)5-3-6-19(24)29/h3-8,11-13,17H,9-10,14H2,1-2H3,(H2,30,36)/t17-,27-/m0/s1
InChIKeyMYBQILSMBXSOEL-SOKVYYICSA-N
XLogP4.37
TPSA99.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 54.37
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]acetamide 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]acetamide?
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]acetamide (CID 139432272) 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]acetamide.
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]acetamide?
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]acetamide is CC1(C)[C@H]2CC[C@]1(c1cccc(-c3cnn(CC(N)=O)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]acetamide?
The InChIKey is MYBQILSMBXSOEL-SOKVYYICSA-N. The full InChI is InChI=1S/C27H24F2N6O/c1-26(2)17-9-10-27(26,22-8-4-7-20(32-22)15-12-31-35(13-15)14-23(30)36)25-16(17)11-21(33-34-25)24-18(28)5-3-6-19(24)29/h3-8,11-13,17H,9-10,14H2,1-2H3,(H2,30,36)/t17-,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]acetamide?
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]acetamide has a molecular weight of 486.53 g/mol, XLogP of 4.37, 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]acetamide is sourced from PubChem (CID 139432272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).