N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-5-oxo-1,2-dihydropyrazole-3-carboxamide

C24H25F2N5O2 — CID 134324613

IUPACN-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-5-oxo-1,2-dihydropyrazole-3-carboxamide
SMILESCCN(C[C@@]12CC[C@@H](c3cc(-c4c(F)cccc4F)nnc31)C2(C)C)C(=O)c1cc(=O)[nH][nH]1
InChIInChI=1S/C24H25F2N5O2/c1-4-31(22(33)18-11-19(32)29-28-18)12-24-9-8-14(23(24,2)3)13-10-17(27-30-21(13)24)20-15(25)6-5-7-16(20)26/h5-7,10-11,14H,4,8-9,12H2,1-3H3,(H2,28,29,32)/t14-,24-/m0/s1
InChIKeyRBEZPGIOSQMPJQ-BSEYFRJRSA-N
MW453.49 g/mol
LogP3.76
Rot. Bonds5

About N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-5-oxo-1,2-dihydropyrazole-3-carboxamide

N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-5-oxo-1,2-dihydropyrazole-3-carboxamide (PubChem CID 134324613) has the molecular formula C24H25F2N5O2 and a molecular weight of 453.49 g/mol. Its IUPAC name is N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-5-oxo-1,2-dihydropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-5-oxo-1,2-dihydropyrazole-3-carboxamide
PubChem CID134324613
Molecular FormulaC24H25F2N5O2
Molecular Weight453.49 g/mol
Exact Mass453.20
IUPAC NameN-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-5-oxo-1,2-dihydropyrazole-3-carboxamide
SMILESCCN(C[C@@]12CC[C@@H](c3cc(-c4c(F)cccc4F)nnc31)C2(C)C)C(=O)c1cc(=O)[nH][nH]1
InChIInChI=1S/C24H25F2N5O2/c1-4-31(22(33)18-11-19(32)29-28-18)12-24-9-8-14(23(24,2)3)13-10-17(27-30-21(13)24)20-15(25)6-5-7-16(20)26/h5-7,10-11,14H,4,8-9,12H2,1-3H3,(H2,28,29,32)/t14-,24-/m0/s1
InChIKeyRBEZPGIOSQMPJQ-BSEYFRJRSA-N
XLogP3.76
TPSA94.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-5-oxo-1,2-dihydropyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-5-oxo-1,2-dihydropyrazole-3-carboxamide?
The IUPAC name of N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-5-oxo-1,2-dihydropyrazole-3-carboxamide (CID 134324613) is N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-5-oxo-1,2-dihydropyrazole-3-carboxamide.
What is the SMILES notation for N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-5-oxo-1,2-dihydropyrazole-3-carboxamide?
The canonical SMILES for N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-5-oxo-1,2-dihydropyrazole-3-carboxamide is CCN(C[C@@]12CC[C@@H](c3cc(-c4c(F)cccc4F)nnc31)C2(C)C)C(=O)c1cc(=O)[nH][nH]1.
What is the InChIKey of N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-5-oxo-1,2-dihydropyrazole-3-carboxamide?
The InChIKey is RBEZPGIOSQMPJQ-BSEYFRJRSA-N. The full InChI is InChI=1S/C24H25F2N5O2/c1-4-31(22(33)18-11-19(32)29-28-18)12-24-9-8-14(23(24,2)3)13-10-17(27-30-21(13)24)20-15(25)6-5-7-16(20)26/h5-7,10-11,14H,4,8-9,12H2,1-3H3,(H2,28,29,32)/t14-,24-/m0/s1.
What are the key properties of N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-5-oxo-1,2-dihydropyrazole-3-carboxamide?
N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-5-oxo-1,2-dihydropyrazole-3-carboxamide has a molecular weight of 453.49 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-5-oxo-1,2-dihydropyrazole-3-carboxamide is sourced from PubChem (CID 134324613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).