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-methyl-1H-pyrazole-3-carboxamide

C25H27F2N5O — CID 134324591

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-methyl-1H-pyrazole-3-carboxamide
SMILESCCN(C[C@@]12CC[C@@H](c3cc(-c4c(F)cccc4F)nnc31)C2(C)C)C(=O)c1cc(C)[nH]n1
InChIInChI=1S/C25H27F2N5O/c1-5-32(23(33)20-11-14(2)28-30-20)13-25-10-9-16(24(25,3)4)15-12-19(29-31-22(15)25)21-17(26)7-6-8-18(21)27/h6-8,11-12,16H,5,9-10,13H2,1-4H3,(H,28,30)/t16-,25-/m0/s1
InChIKeyXMFRDYPSBLPLSR-LMKMVOKYSA-N
MW451.52 g/mol
LogP4.77
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-methyl-1H-pyrazole-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-methyl-1H-pyrazole-3-carboxamide (PubChem CID 134324591) has the molecular formula C25H27F2N5O and a molecular weight of 451.52 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-methyl-1H-pyrazole-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-methyl-1H-pyrazole-3-carboxamide
PubChem CID134324591
Molecular FormulaC25H27F2N5O
Molecular Weight451.52 g/mol
Exact Mass451.22
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-methyl-1H-pyrazole-3-carboxamide
SMILESCCN(C[C@@]12CC[C@@H](c3cc(-c4c(F)cccc4F)nnc31)C2(C)C)C(=O)c1cc(C)[nH]n1
InChIInChI=1S/C25H27F2N5O/c1-5-32(23(33)20-11-14(2)28-30-20)13-25-10-9-16(24(25,3)4)15-12-19(29-31-22(15)25)21-17(26)7-6-8-18(21)27/h6-8,11-12,16H,5,9-10,13H2,1-4H3,(H,28,30)/t16-,25-/m0/s1
InChIKeyXMFRDYPSBLPLSR-LMKMVOKYSA-N
XLogP4.77
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 54.77
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-5-methyl-1H-pyrazole-3-carboxamide with MolForge

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Related Compounds

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CID 118872342
(5-fluoro-1H-indazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 118872370
5-(2,3-difluorophenyl)-N-(1-methylpiperidin-4-yl)-1H-indazole-3-carboxamide
CID 118381096
5-(2,4-difluorophenyl)-N-(1-methylpiperidin-4-yl)-1H-indazole-3-carboxamide
CID 118381123
5-(2,3-difluorophenyl)-N-(7-methyl-7-azaspiro[3.5]nonan-2-yl)-1H-indazole-3-carboxamide
CID 118381163
5-(3,4-difluorophenyl)-N-(1-methylpiperidin-4-yl)-1H-indazole-3-carboxamide
CID 118381171
5-(2,3-difluorophenyl)-N-(1-propan-2-ylpiperidin-4-yl)-1H-indazole-3-carboxamide
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5-(2,3-difluorophenyl)-N-[1-(2-methylpropyl)piperidin-4-yl]-1H-indazole-3-carboxamide
CID 118381236
5-(3,5-difluorophenyl)-N-(1-methylpiperidin-4-yl)-1H-indazole-3-carboxamide
CID 118381262
(5-Ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 118483317
[4-[3,4-Difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone
CID 118483338

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-methyl-1H-pyrazole-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-methyl-1H-pyrazole-3-carboxamide (CID 134324591) 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-methyl-1H-pyrazole-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-methyl-1H-pyrazole-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-methyl-1H-pyrazole-3-carboxamide is CCN(C[C@@]12CC[C@@H](c3cc(-c4c(F)cccc4F)nnc31)C2(C)C)C(=O)c1cc(C)[nH]n1.
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-methyl-1H-pyrazole-3-carboxamide?
The InChIKey is XMFRDYPSBLPLSR-LMKMVOKYSA-N. The full InChI is InChI=1S/C25H27F2N5O/c1-5-32(23(33)20-11-14(2)28-30-20)13-25-10-9-16(24(25,3)4)15-12-19(29-31-22(15)25)21-17(26)7-6-8-18(21)27/h6-8,11-12,16H,5,9-10,13H2,1-4H3,(H,28,30)/t16-,25-/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-methyl-1H-pyrazole-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-methyl-1H-pyrazole-3-carboxamide has a molecular weight of 451.52 g/mol, XLogP of 4.77, 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-5-methyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 134324591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).