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-1H-pyrazole-5-carboxamide

C24H25F2N5O — CID 134324697

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-1H-pyrazole-5-carboxamide
SMILESCCN(C[C@@]12CC[C@@H](c3cc(-c4c(F)cccc4F)nnc31)C2(C)C)C(=O)c1ccn[nH]1
InChIInChI=1S/C24H25F2N5O/c1-4-31(22(32)18-9-11-27-28-18)13-24-10-8-15(23(24,2)3)14-12-19(29-30-21(14)24)20-16(25)6-5-7-17(20)26/h5-7,9,11-12,15H,4,8,10,13H2,1-3H3,(H,27,28)/t15-,24-/m0/s1
InChIKeyUNIYRVNARFSUJC-OWJWWREXSA-N
MW437.49 g/mol
LogP4.46
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-1H-pyrazole-5-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-1H-pyrazole-5-carboxamide (PubChem CID 134324697) has the molecular formula C24H25F2N5O and a molecular weight of 437.49 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-1H-pyrazole-5-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-1H-pyrazole-5-carboxamide
PubChem CID134324697
Molecular FormulaC24H25F2N5O
Molecular Weight437.49 g/mol
Exact Mass437.20
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-1H-pyrazole-5-carboxamide
SMILESCCN(C[C@@]12CC[C@@H](c3cc(-c4c(F)cccc4F)nnc31)C2(C)C)C(=O)c1ccn[nH]1
InChIInChI=1S/C24H25F2N5O/c1-4-31(22(32)18-9-11-27-28-18)13-24-10-8-15(23(24,2)3)14-12-19(29-30-21(14)24)20-16(25)6-5-7-17(20)26/h5-7,9,11-12,15H,4,8,10,13H2,1-3H3,(H,27,28)/t15-,24-/m0/s1
InChIKeyUNIYRVNARFSUJC-OWJWWREXSA-N
XLogP4.46
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 54.46
H-Bond Donors ≤ 51
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-1H-pyrazole-5-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-1H-pyrazole-5-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-1H-pyrazole-5-carboxamide (CID 134324697) 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-1H-pyrazole-5-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-1H-pyrazole-5-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-1H-pyrazole-5-carboxamide is CCN(C[C@@]12CC[C@@H](c3cc(-c4c(F)cccc4F)nnc31)C2(C)C)C(=O)c1ccn[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-1H-pyrazole-5-carboxamide?
The InChIKey is UNIYRVNARFSUJC-OWJWWREXSA-N. The full InChI is InChI=1S/C24H25F2N5O/c1-4-31(22(32)18-9-11-27-28-18)13-24-10-8-15(23(24,2)3)14-12-19(29-30-21(14)24)20-16(25)6-5-7-17(20)26/h5-7,9,11-12,15H,4,8,10,13H2,1-3H3,(H,27,28)/t15-,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-1H-pyrazole-5-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-1H-pyrazole-5-carboxamide has a molecular weight of 437.49 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 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-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 134324697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).